UniProt | Unique ID | Chain | Name | Ligand | Species | Resolution | Date released | Parent PDB | a | b | c | alpha | beta | gamma | Space Group | |
P02699 | 1f88A | A | Rhodopsin | retinal | Bos taurus | 2.8 | 4 Aug 2000 | 1f88 | 97.246 | 97.246 | 149.544 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 1f88B | B | Rhodopsin | retinal | Bos taurus | 2.8 | 4 Aug 2000 | 1f88 | 97.246 | 97.246 | 149.544 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 1hzxA | A | Rhodopsin | retinal | Bos taurus | 2.8 | 4 Jul 2001 | 1hzx | 97.246 | 97.246 | 149.544 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 1hzxB | B | Rhodopsin | retinal | Bos taurus | 2.8 | 4 Jul 2001 | 1hzx | 97.246 | 97.246 | 149.544 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 1l9hA | A | Rhodopsin | retinal | Bos taurus | 2.6 | 15 May 2002 | 1l9h | 96.745 | 96.745 | 149.300 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 1l9hB | B | Rhodopsin | retinal | Bos taurus | 2.6 | 15 May 2002 | 1l9h | 96.745 | 96.745 | 149.300 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 1u19A | A | Rhodopsin | retinal | Bos taurus | 2.2 | 12 Oct 2004 | 1u19 | 96.680 | 96.680 | 150.200 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 1u19B | B | Rhodopsin | retinal | Bos taurus | 2.2 | 12 Oct 2004 | 1u19 | 96.680 | 96.680 | 150.200 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 2g87A | A | Rhodopsin | retinal | Bos taurus | 2.6 | 2 Mar 2006 | 2g87 | 96.490 | 96.490 | 150.400 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 2g87B | B | Rhodopsin | retinal | Bos taurus | 2.6 | 2 Mar 2006 | 2g87 | 96.490 | 96.490 | 150.400 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 2hpyA | A | Rhodopsin | retinal | Bos taurus | 2.8 | 18 Jul 2006 | 2hpy | 96.720 | 96.720 | 150.400 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 2hpyB | B | Rhodopsin | retinal | Bos taurus | 2.8 | 18 Jul 2006 | 2hpy | 96.720 | 96.720 | 150.400 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 2i35 | A | Rhodopsin | retinal | Bos taurus | 3.8 | 17 Oct 2006 | 2i35 | 277.534 | 277.534 | 66.321 | 90.00 | 90.00 | 120.00 | H 3 2 | |
P02699 | 2i36A | A | Rhodopsin | apo | Bos taurus | 4.1 | 17 Oct 2006 | 2i36 | 159.866 | 159.866 | 142.150 | 90.00 | 90.00 | 120.00 | P 31 1 2 | |
P02699 | 2i36B | B | Rhodopsin | apo | Bos taurus | 4.1 | 17 Oct 2006 | 2i36 | 159.866 | 159.866 | 142.150 | 90.00 | 90.00 | 120.00 | P 31 1 2 | |
P02699 | 2i36C | C | Rhodopsin | apo | Bos taurus | 4.1 | 17 Oct 2006 | 2i36 | 159.866 | 159.866 | 142.150 | 90.00 | 90.00 | 120.00 | P 31 1 2 | |
P02699 | 2i37A | A | Rhodopsin | apo | Bos taurus | 4.1 | 17 Oct 2006 | 2i37 | 161.245 | 161.245 | 143.442 | 90.00 | 90.00 | 120.00 | P 31 1 2 | |
P02699 | 2i37B | B | Rhodopsin | apo | Bos taurus | 4.1 | 17 Oct 2006 | 2i37 | 161.245 | 161.245 | 143.442 | 90.00 | 90.00 | 120.00 | P 31 1 2 | |
P02699 | 2i37C | C | Rhodopsin | apo | Bos taurus | 4.1 | 17 Oct 2006 | 2i37 | 161.245 | 161.245 | 143.442 | 90.00 | 90.00 | 120.00 | P 31 1 2 | |
P02699 | 2j4yA | A | Rhodopsin | retinal | Bos taurus | 3.4 | 25 Sep 2007 | 2j4y | 109.300 | 109.300 | 77.700 | 90.00 | 90.00 | 120.00 | P 31 | |
P02699 | 2j4yB | B | Rhodopsin | retinal | Bos taurus | 3.4 | 25 Sep 2007 | 2j4y | 109.300 | 109.300 | 77.700 | 90.00 | 90.00 | 120.00 | P 31 | |
P02699 | 2pedA | A | Rhodopsin | retinal | Bos taurus | 2.9 | 2 Apr 2007 | 2ped | 95.960 | 95.960 | 150.840 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 2pedB | B | Rhodopsin | retinal | Bos taurus | 2.9 | 2 Apr 2007 | 2ped | 95.960 | 95.960 | 150.840 | 90.00 | 90.00 | 90.00 | P 41 | |
P02699 | 3capA | A | Rhodopsin | apo | Bos taurus | 2.9 | 24 Jun 2008 | 3cap | 242.917 | 242.918 | 110.420 | 90.00 | 90.00 | 120.00 | H 3 | |
P02699 | 3capB | B | Rhodopsin | apo | Bos taurus | 2.9 | 24 Jun 2008 | 3cap | 242.917 | 242.918 | 110.420 | 90.00 | 90.00 | 120.00 | H 3 | |
P02699 | 3dqb | A | Rhodopsin | apo | Bos taurus | 3.2 | 23 Sep 2008 | 3dqb | 238.020 | 238.020 | 109.132 | 90.00 | 90.00 | 120.00 | H 3 2 | |
P02699 | 3c9l | A | Rhodopsin | retinal | Bos taurus | 2.6 | 5 Aug 2008 | 3c9l | 103.820 | 103.820 | 76.590 | 90.00 | 90.00 | 120.00 | P 64 | |
P02699 | 3c9m | A | Rhodopsin | retinal | Bos taurus | 3.4 | 16 Feb 2008 | 3c9m | 109.300 | 109.300 | 77.700 | 90.00 | 90.00 | 120.00 | P 64 | |
P02699 | 1gzmA | A | Rhodopsin | retinal | Bos taurus | 2.6 | 20 Nov 2003 | 1gzm | 103.820 | 103.820 | 76.590 | 90.00 | 90.00 | 120.00 | P 31 | |
P02699 | 1gzmB | B | Rhodopsin | retinal | Bos taurus | 2.6 | 20 Nov 2003 | 1gzm | 103.820 | 103.820 | 76.590 | 90.00 | 90.00 | 120.00 | P 31 | |
P31356 | 2z73A | A | Rhodopsin | retinal | Todarodes pacificus | 2.5 | 13 May 2008 | 2z73 | 122.550 | 122.550 | 158.740 | 90.00 | 90.00 | 120.00 | P 62 | |
P31356 | 2z73B | B | Rhodopsin | retinal | Todarodes pacificus | 2.5 | 13 May 2008 | 2z73 | 122.550 | 122.550 | 158.740 | 90.00 | 90.00 | 120.00 | P 62 | |
P31356 | 2ziyA | A | Rhodopsin | retinal | Todarodes pacificus | 3.7 | 27 Feb 2008 | 2ziy | 84.319 | 108.746 | 142.165 | 90.00 | 90.00 | 90.00 | C 2 2 21 | |
P31356 | 3aymA | A | Rhodopsin | retinal | Todarodes pacificus | 2.8 | 9 May 2011 | 3aym | 122.360 | 122.360 | 158.220 | 90.00 | 90.00 | 120.00 | P 62 | |
P31356 | 3aymB | A | Rhodopsin | retinal | Todarodes pacificus | 2.8 | 9 May 2011 | 3aym | 122.360 | 122.360 | 158.220 | 90.00 | 90.00 | 120.00 | P 62 | |
P31356 | 3aynA | A | Rhodopsin | retinal | Todarodes pacificus | 2.7 | 9 May 2011 | 3ayn | 122.540 | 122.540 | 158.530 | 90.00 | 90.00 | 120.00 | P 62 | |
P31356 | 3aynB | A | Rhodopsin | retinal | Todarodes pacificus | 2.7 | 9 May 2011 | 3ayn | 122.540 | 122.540 | 158.530 | 90.00 | 90.00 | 120.00 | P 62 | |
P07550 | 2r4r | A | beta-2 Adrenergic receptor | apo | Homo sapiens | 3.4 | 6 Nov 2007 | 2r4r | 338.380 | 48.480 | 89.350 | 90.00 | 104.60 | 90.00 | C 1 2 1 | |
P07550 | 2r4s | A | beta-2 Adrenergic receptor | apo | Homo sapiens | 3.4 | 6 Nov 2007 | 2r4s | 338.380 | 48.480 | 89.350 | 90.00 | 104.60 | 90.00 | C 1 2 1 | |
P07550 | 2rh1 | A | beta-2-Adrenergic receptor | Carazolol | Homo sapiens | 2.4 | 30 Oct 2007 | 2rh1 | 106.318 | 169.240 | 40.154 | 90.00 | 105.62 | 90.00 | C 1 2 1 | |
P07550 | 3d4s | A | beta-2 Adrenergic receptor | Timolol | Homo sapiens | 2.8 | 17 Jun 2008 | 3d4s | 40.000 | 75.700 | 172.730 | 90.00 | 90.00 | 90.00 | P 21 21 21 | |
P07550 | 3kj6 | A | beta-2 Adrenergic receptor | apo | Homo sapiens | 3.4 | 16 Feb 2010 | 3kj6 | 338.600 | 48.600 | 88.900 | 90.00 | 104.40 | 90.00 | C 1 2 1 | |
P07550 | 3ny8 | A | beta-2 Adrenergic receptor | ICI-118551 | Homo sapiens | 2.8 | 11 Aug 2010 | 3ny8 | 40.711 | 76.148 | 174.207 | 90.00 | 90.00 | 90.00 | P 21 21 21 | |
P07550 | 3ny9 | A | beta-2 Adrenergic receptor | ICI-118551 analogue | Homo sapiens | 2.8 | 11 Aug 2010 | 3ny9 | 40.580 | 75.900 | 174.180 | 90.00 | 90.00 | 90.00 | P 21 21 21 | |
P07550 | 3nya | A | beta-2 Adrenergic receptor | Alprenolol | Homo sapiens | 3.2 | 11 Aug 2010 | 3nya | 40.577 | 75.730 | 173.403 | 90.00 | 90.00 | 90.00 | P 21 21 21 | |
P07550 | 3p0gA | A | beta-2 Adrenergic receptor | 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one | Homo sapiens | 3.5 | 28 Sep 2010 | 3p0g | 236.686 | 45.660 | 71.375 | 90.00 | 102.34 | 90.00 | C 1 2 1 | |
P07550 | 3pdsA | A | beta-2 Adrenergic receptor | 8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one | Homo sapiens | 3.5 | 24 Oct 2010 | 3pds | 282.440 | 40.040 | 65.210 | 90.00 | 90.00 | 90.00 | P 21 21 2 | |
P07550 | 3sn6R | R | beta-2 Adrenergic receptor | 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one | Homo sapiens | 3.2 | 28 Jun 2011 | 3sn6 | 119.339 | 64.555 | 131.240 | 90.00 | 91.67 | 90.00 | P 1 21 1 | |
P07700 | 2vt4A | A | beta-1 Adrenergic receptor | Cyanopindolol | Meleagris gallopavo | 2.7 | 24 Jun 2008 | 2vt4 | 55.500 | 86.800 | 95.500 | 67.60 | 73.30 | 85.80 | P 1 | |
P07700 | 2vt4B | B | beta-1 Adrenergic receptor | Cyanopindolol | Meleagris gallopavo | 2.7 | 24 Jun 2008 | 2vt4 | 55.500 | 86.800 | 95.500 | 67.60 | 73.30 | 85.80 | P 1 | |
P07700 | 2vt4C | C | beta-1 Adrenergic receptor | Cyanopindolol | Meleagris gallopavo | 2.7 | 24 Jun 2008 | 2vt4 | 55.500 | 86.800 | 95.500 | 67.60 | 73.30 | 85.80 | P 1 | |
P07700 | 2vt4D | D | beta-1 Adrenergic receptor | Cyanopindolol | Meleagris gallopavo | 2.7 | 24 Jun 2008 | 2vt4 | 55.500 | 86.800 | 95.500 | 67.60 | 73.30 | 85.80 | P 1 | |
P07700 | 2y00A | A | beta-1 Adrenergic receptor | Dobutamine | Meleagris gallopavo | 2.5 | 30 Nov 2010 | 2y00 | 90.000 | 60.500 | 101.900 | 90.00 | 110.20 | 90.00 | P 1 21 1 | |
P07700 | 2y00B | B | beta-1 Adrenergic receptor | Dobutamine | Meleagris gallopavo | 2.5 | 30 Nov 2010 | 2y00 | 90.000 | 60.500 | 101.900 | 90.00 | 110.20 | 90.00 | P 1 21 1 | |
P07700 | 2y01A | A | beta-1 Adrenergic receptor | Dobutamine | Meleagris gallopavo | 2.6 | 30 Nov 2010 | 2y01 | 90.100 | 61.600 | 101.400 | 90.00 | 108.90 | 90.00 | P 1 21 1 | |
P07700 | 2y01B | B | beta-1 Adrenergic receptor | Dobutamine | Meleagris gallopavo | 2.6 | 30 Nov 2010 | 2y01 | 90.100 | 61.600 | 101.400 | 90.00 | 108.90 | 90.00 | P 1 21 1 | |
P07700 | 2y02A | A | beta-1 Adrenergic receptor | Carmoterol | Meleagris gallopavo | 2.6 | 30 Nov 2010 | 2y02 | 89.600 | 61.700 | 101.400 | 90.00 | 109.30 | 90.00 | P 1 21 1 | |
P07700 | 2y02B | B | beta-1 Adrenergic receptor | Carmoterol | Meleagris gallopavo | 2.6 | 30 Nov 2010 | 2y02 | 89.600 | 61.700 | 101.400 | 90.00 | 109.30 | 90.00 | P 1 21 1 | |
P07700 | 2y03A | A | beta-1 Adrenergic receptor | Isoprenaline | Meleagris gallopavo | 2.9 | 30 Nov 2010 | 2y03 | 89.700 | 61.600 | 101.600 | 90.00 | 109.70 | 90.00 | P 1 21 1 | |
P07700 | 2y03B | B | beta-1 Adrenergic receptor | Isoprenaline | Meleagris gallopavo | 2.9 | 30 Nov 2010 | 2y03 | 89.700 | 61.600 | 101.600 | 90.00 | 109.70 | 90.00 | P 1 21 1 | |
P07700 | 2y04A | A | beta-1 Adrenergic receptor | Salbutamol | Meleagris gallopavo | 3.1 | 30 Nov 2010 | 2y04 | 89.900 | 62.000 | 101.500 | 90.00 | 109.90 | 90.00 | P 1 21 1 | |
P07700 | 2y04B | B | beta-1 Adrenergic receptor | Salbutamol | Meleagris gallopavo | 3.1 | 30 Nov 2010 | 2y04 | 89.900 | 62.000 | 101.500 | 90.00 | 109.90 | 90.00 | P 1 21 1 | |
P07700 | 2ycwA | A | beta-1 Adrenergic receptor | S-Carazolol | Meleagris gallopavo | 3.0 | 17 Mar 2011 | 2ycw | 89.398 | 57.056 | 109.542 | 90.00 | 113.52 | 90.00 | P 1 21 1 | |
P07700 | 2ycwB | B | beta-1 Adrenergic receptor | S-Carazolol | Meleagris gallopavo | 3.0 | 17 Mar 2011 | 2ycw | 89.398 | 57.056 | 109.542 | 90.00 | 113.52 | 90.00 | P 1 21 1 | |
P07700 | 2ycxA | A | beta-1 Adrenergic receptor | Cyanopindolol | Meleagris gallopavo | 3.2 | 17 Mar 2011 | 2ycx | 150.029 | 56.434 | 111.410 | 90.00 | 118.33 | 90.00 | C 1 2 1 | |
P07700 | 2ycxB | B | beta-1 Adrenergic receptor | Cyanopindolol | Meleagris gallopavo | 3.2 | 17 Mar 2011 | 2ycx | 150.029 | 56.434 | 111.410 | 90.00 | 118.33 | 90.00 | C 1 2 1 | |
P07700 | 2ycyA | A | beta-1 Adrenergic receptor | Cyanopindolol | Meleagris gallopavo | 3.1 | 17 Mar 2011 | 2ycy | 184.760 | 56.161 | 89.778 | 90.00 | 111.27 | 90.00 | C 1 2 1 | |
P07700 | 2ycyB | B | beta-1 Adrenergic receptor | Cyanopindolol | Meleagris gallopavo | 3.1 | 17 Mar 2011 | 2ycy | 184.760 | 56.161 | 89.778 | 90.00 | 111.27 | 90.00 | C 1 2 1 | |
P07700 | 2yczA | A | beta-1 Adrenergic receptor | Iodocyanopindolol | Meleagris gallopavo | 3.6 | 17 Mar 2011 | 2ycz | 177.855 | 56.298 | 110.939 | 90.00 | 116.39 | 90.00 | C 1 2 1 | |
P07700 | 2yczB | B | beta-1 Adrenergic receptor | Iodocyanopindolol | Meleagris gallopavo | 3.6 | 17 Mar 2011 | 2ycz | 177.855 | 56.298 | 110.939 | 90.00 | 116.39 | 90.00 | C 1 2 1 | |
P08172 | 3uon | A | Muscarinic receptor M2 | QNB | Homo sapiens | 3.0 | 16 Nov 2011 | 3uon | 78.170 | 47.260 | 88.120 | 90.00 | 109.70 | 90.00 | P 1 21 1 | |
P35462 | 3pblA | A | Dopamine receptor D3 | Eticlopride | Homo sapiens | 2.9 | 20 Oct 2010 | 3pbl | 88.828 | 92.492 | 176.116 | 90.00 | 90.00 | 90.00 | P 21 21 21 | |
P35462 | 3pblB | B | Dopamine receptor D3 | Eticlopride | Homo sapiens | 2.9 | 20 Oct 2010 | 3pbl | 88.828 | 92.492 | 176.116 | 90.00 | 90.00 | 90.00 | P 21 21 21 | |
P35367 | 3rze | A | Histamine receptor H1 | Doxepin | Homo sapiens | 3.1 | 22 Jun 2011 | 3rze | 88.144 | 88.144 | 331.654 | 90.00 | 90.00 | 90.00 | I 4 2 2 | |
P21453 | 3v2w | A | Sphingosine-1-phosphate receptor | {(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid | Homo sapiens | 3.3 | 12 Dec 2011 | 3v2w | 107.940 | 69.700 | 81.930 | 90.00 | 90.00 | 90.00 | P 21 21 2 | |
P29274 | 3eml | A | Adenosine A2a receptor | ZM-241385 | Homo sapiens | 2.6 | 14 Oct 2008 | 3eml | 47.736 | 76.932 | 86.553 | 90.00 | 101.32 | 90.00 | P 1 21 1 | |
P29274 | 3qak | A | Adenosine A2a receptor | UK-432097 | Homo sapiens | 2.7 | 11 Jan 2011 | 3qak | 47.836 | 78.944 | 86.579 | 90.00 | 100.54 | 90.00 | P 1 21 1 | |
P29274 | 2ydo | A | Adenosine A2a receptor | adenosine | Homo sapiens | 3.0 | 18 May 2011 | 2ydo | 76.465 | 98.869 | 79.516 | 90.00 | 93.49 | 90.00 | C 1 2 1 | |
P29274 | 2ydv | A | Adenosine A2a receptor | NECA | Homo sapiens | 2.7 | 18 May 2011 | 2ydv | 76.936 | 99.551 | 79.655 | 90.00 | 93.31 | 90.00 | C 1 2 1 | |
P29274 | 3pwh | A | Adenosine A2a receptor | ZM-241385 | Homo sapiens | 3.3 | 8 Dec 2010 | 3pwh | 111.935 | 112.551 | 125.678 | 90.00 | 90.00 | 90.00 | I 2 2 2 | |
P29274 | 3rey | A | Adenosine A2a receptor | XAC | Homo sapiens | 3.3 | 5 Apr 2011 | 3rey | 111.865 | 113.061 | 126.802 | 90.00 | 90.00 | 90.00 | I 2 2 2 | |
P29274 | 3rfm | A | Adenosine A2a receptor | Caffeine | Homo sapiens | 3.6 | 6 Apr 2011 | 3rfm | 112.327 | 113.328 | 129.300 | 90.00 | 90.00 | 90.00 | I 2 2 2 | |
P61073 | 3oduA | A | Chemokine receptor type 4 | IT1t | Homo sapiens | 2.5 | 27 Oct 2010 | 3odu | 64.540 | 83.692 | 119.995 | 90.00 | 102.17 | 90.00 | P 1 21 1 | |
P61073 | 3oduB | B | Chemokine receptor type 4 | IT1t | Homo sapiens | 2.5 | 27 Oct 2010 | 3odu | 64.540 | 83.692 | 119.995 | 90.00 | 102.17 | 90.00 | P 1 21 1 | |
P61073 | 3oe0A | A | Chemokine receptor type 4 | CVX-15 | Homo sapiens | 2.9 | 27 Oct 2010 | 3oe0 | 82.080 | 144.860 | 73.990 | 90.00 | 104.54 | 90.00 | C 1 2 1 | |
P61073 | 3oe6A | A | Chemokine receptor type 4 | IT1t | Homo sapiens | 3.2 | 27 Oct 2010 | 3oe6 | 71.121 | 78.711 | 240.592 | 90.00 | 90.00 | 90.00 | I 2 2 2 | |
P61073 | 3oe8A | A | Chemokine receptor type 4 | IT1t | Homo sapiens | 3.1 | 27 Oct 2010 | 3oe8 | 69.369 | 76.602 | 91.719 | 96.00 | 97.78 | 97.38 | P 1 | |
P61073 | 3oe8B | B | Chemokine receptor type 4 | IT1t | Homo sapiens | 3.1 | 27 Oct 2010 | 3oe8 | 69.369 | 76.602 | 91.719 | 96.00 | 97.78 | 97.38 | P 1 | |
P61073 | 3oe8C | C | Chemokine receptor type 4 | IT1t | Homo sapiens | 3.1 | 27 Oct 2010 | 3oe8 | 69.369 | 76.602 | 91.719 | 96.00 | 97.78 | 97.38 | P 1 | |
P61073 | 3oe9A | A | Chemokine receptor type 4 | IT1t | Homo sapiens | 3.1 | 27 Oct 2010 | 3oe9 | 72.497 | 72.739 | 84.273 | 64.66 | 73.93 | 61.31 | P 1 | |
P61073 | 3oe9B | B | Chemokine receptor type 4 | IT1t | Homo sapiens | 3.1 | 27 Oct 2010 | 3oe9 | 72.497 | 72.739 | 84.273 | 64.66 | 73.93 | 61.31 | P 1 |
Dear SureChEMBL users, If you frequently rely on our "chemistry search" feature, today brings great news! We’ve recently implemented a major update that makes your search experience faster than ever. What's New? Last week, we upgraded our structure search engine by aligning it with the core code base used in ChEMBL . This update allows SureChEMBL to leverage our FPSim2 Python package , returning results in approximately one second. The similarity search relies on 256-bit RDKit -calculated ECFP4 fingerprints, and a single instance requires approximately 1 GB of RAM to run. SureChEMBL’s FPSim2 file is not currently available for download, but we are considering generating it periodicaly and have created it once for you to try in Google Colab ! For substructure searches, we now also use an RDKit -based solution via SubstructLibrary , which returns results several times faster than our previous implementation. Additionally, structure search results are now sorted by