PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5i4n | 1.54 | 2,016 | ATP | A | 1000 | kd | = | 1,300 | nM | -5.886057 | BindingDB | Kd=1300nM | O60674 | Tyrosine-protein kinase JAK2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5i56 | 2.28 | 2,016 | 67P | B | 802 | ic50 | = | 1,530 | nM | -5.815309 | MOAD | ic50=1530.0nM | P35439,Q00959 | Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 2A | O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1 | 461.902 | 3.0324 | 104.37 | 6 | 31 | 3 | 4 | 0.490609 |
5i59 | 2.25 | 2,016 | 67Q | B | 302 | ic50 | = | 641 | nM | -6.193142 | MOAD | ic50=641.0nM | P35439,Q00959 | Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 2A | CC1=NCC(CNC(=O)c2cnc(CNS(=O)(=O)c3ccc(F)c(F)c3)c(C)n2)=[SH]1 | 455.512 | 1.34142 | 113.41 | 7 | 30 | 3 | 6 | 0.430828 |
5i5s | 2.06 | 2,016 | NVU | A | 402 | ic50 | <= | 1,258,925 | nM | -2.9 | BindingDB | IC50=<1258925nM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | O=C([O-])Cc1noc2ccccc12 | 176.151 | 0.1202 | 66.16 | 2 | 13 | 0 | 4 | 0.651383 |
5i5s | 2.06 | 2,016 | NVU | B | 402 | ic50 | <= | 1,258,925 | nM | -2.9 | BindingDB | IC50=<1258925nM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | O=C([O-])Cc1noc2ccccc12 | 176.151 | 0.1202 | 66.16 | 2 | 13 | 0 | 4 | 0.651383 |
5i5t | 2.31 | 2,016 | 67X | A | 402 | ic50 | <= | 1,258,925 | nM | -2.9 | BindingDB | IC50=<1258925nM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | C[C@H]1CNc2c(cccc2S(N)(=O)=O)C1 | 226.301 | 0.9381 | 72.19 | 1 | 15 | 2 | 3 | 0.748164 |
5i5t | 2.31 | 2,016 | 67X | B | 402 | ic50 | <= | 1,258,925 | nM | -2.9 | BindingDB | IC50=<1258925nM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | C[C@H]1CNc2c(cccc2S(N)(=O)=O)C1 | 226.301 | 0.9381 | 72.19 | 1 | 15 | 2 | 3 | 0.748164 |
5i5u | 2.404 | 2,016 | 67Y | A | 402 | ic50 | <= | 1,258,925 | nM | -2.9 | BindingDB | IC50=<1258925nM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | O=C(CO)N[C@@H]1CCCc2ccccc21 | 205.257 | 1.1725 | 49.33 | 2 | 15 | 2 | 2 | 0.761144 |
5i5u | 2.404 | 2,016 | 67Y | B | 402 | ic50 | <= | 1,258,925 | nM | -2.9 | BindingDB | IC50=<1258925nM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | O=C(CO)N[C@@H]1CCCc2ccccc21 | 205.257 | 1.1725 | 49.33 | 2 | 15 | 2 | 2 | 0.761144 |
5i5v | 1.94 | 2,016 | 68A | A | 402 | ic50 | = | 63 | uM | -4.200659 | MOAD | ic50=63.0uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | Cc1c(C(=O)[O-])sc2ncn(C)c(=O)c12 | 223.233 | -0.33308 | 75.02 | 1 | 15 | 0 | 6 | 0.66288 |
5i5v | 1.94 | 2,016 | 68A | B | 402 | ic50 | = | 63 | uM | -4.200659 | MOAD | ic50=63.0uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | Cc1c(C(=O)[O-])sc2ncn(C)c(=O)c12 | 223.233 | -0.33308 | 75.02 | 1 | 15 | 0 | 6 | 0.66288 |
5i5w | 2.4 | 2,016 | 68B | A | 401 | ic50 | = | 1 | mM | -3 | MOAD | ic50=1.0mM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | O=C(Nc1cncnc1)c1ccccc1 | 199.213 | 1.7289 | 54.88 | 2 | 15 | 1 | 3 | 0.800848 |
5i5w | 2.4 | 2,016 | 68B | B | 401 | ic50 | = | 1 | mM | -3 | MOAD | ic50=1.0mM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | O=C(Nc1cncnc1)c1ccccc1 | 199.213 | 1.7289 | 54.88 | 2 | 15 | 1 | 3 | 0.800848 |
5i5x | 1.65 | 2,016 | 68C | A | 402 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | Cc1c(C(=O)Nc2nncs2)sc2nc[nH]c(=O)c12 | 293.333 | 1.39682 | 100.63 | 2 | 19 | 2 | 7 | 0.743413 |
5i5x | 1.65 | 2,016 | 68C | B | 402 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | Cc1c(C(=O)Nc2nncs2)sc2nc[nH]c(=O)c12 | 293.333 | 1.39682 | 100.63 | 2 | 19 | 2 | 7 | 0.743413 |
5i5y | 1.81 | 2,016 | 68D | A | 402 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | Cc1c(C(=O)Nc2ccccc2CC(=O)[O-])sc2nc[nH]c(=O)c12 | 342.356 | 0.83772 | 114.98 | 4 | 24 | 2 | 6 | 0.728832 |
5i5y | 1.81 | 2,016 | 68D | B | 402 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | Cc1c(C(=O)Nc2ccccc2CC(=O)[O-])sc2nc[nH]c(=O)c12 | 342.356 | 0.83772 | 114.98 | 4 | 24 | 2 | 6 | 0.728832 |
5i5z | 2.6 | 2,016 | 68U | A | 401 | ic50 | = | 0.9 | nM | -9.045757 | BindingDB | IC50=0.900000nM | P49336 | Cyclin-dependent kinase 8 | CNC(=O)c1ccc2cncc(-c3ccc4c(c3)CS(=O)(=O)N4C)c2n1 | 368.418 | 1.936 | 92.26 | 2 | 26 | 1 | 5 | 0.746187 |
5i60 | 2.12 | 2,016 | 67W | A | 402 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | O=C([O-])Cc1ccccc1C(=O)Nc1ccc(-c2cc[nH]n2)cc1 | 320.328 | 1.6214 | 97.91 | 5 | 24 | 2 | 4 | 0.746131 |
5i60 | 2.12 | 2,016 | 67W | B | 402 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | O=C([O-])Cc1ccccc1C(=O)Nc1ccc(-c2cc[nH]n2)cc1 | 320.328 | 1.6214 | 97.91 | 5 | 24 | 2 | 4 | 0.746131 |
5i6d | 1.64 | 2,016 | AU6 | A | 402 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | P9WP53 | O-phosphoserine sulfhydrylase | Cc1ccc(NC(=O)Nc2cccc(C(=O)[O-])c2)cc1 | 269.28 | 2.00252 | 81.26 | 3 | 20 | 2 | 3 | 0.893769 |
5i6d | 1.64 | 2,016 | AU6 | B | 402 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | P9WP53 | O-phosphoserine sulfhydrylase | Cc1ccc(NC(=O)Nc2cccc(C(=O)[O-])c2)cc1 | 269.28 | 2.00252 | 81.26 | 3 | 20 | 2 | 3 | 0.893769 |
5i6d | 1.64 | 2,016 | AU6 | C | 402 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | P9WP53 | O-phosphoserine sulfhydrylase | Cc1ccc(NC(=O)Nc2cccc(C(=O)[O-])c2)cc1 | 269.28 | 2.00252 | 81.26 | 3 | 20 | 2 | 3 | 0.893769 |
5i6d | 1.64 | 2,016 | AU6 | D | 402 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | P9WP53 | O-phosphoserine sulfhydrylase | Cc1ccc(NC(=O)Nc2cccc(C(=O)[O-])c2)cc1 | 269.28 | 2.00252 | 81.26 | 3 | 20 | 2 | 3 | 0.893769 |
5i6x | 3.14 | 2,016 | 8PR | A | 705 | kd | = | 0.13 | nM | -9.886057 | BindingDB | Ki=0.42nM,Kd=0.130000nM,IC50=0.200000nM | P31645 | Sodium-dependent serotonin transporter | Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1 | 330.379 | 2.3003 | 44.3 | 4 | 24 | 1 | 3 | 0.935494 |
5i71 | 3.15 | 2,016 | 68P | A | 701 | kd | = | 2.6 | nM | -8.585027 | BindingDB | Ki=1nM,IC50=10.0nM,EC50=5100nM,Kd=2.6nM | P31645 | Sodium-dependent serotonin transporter | C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | 325.407 | 2.39588 | 37.46 | 5 | 24 | 1 | 2 | 0.91649 |
5i73 | 3.24 | 2,016 | 68P | A | 705 | kd | = | 2.6 | nM | -8.585027 | BindingDB | Ki=1nM,IC50=10.0nM,EC50=5100nM,Kd=2.6nM | P31645 | Sodium-dependent serotonin transporter | C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | 325.407 | 2.39588 | 37.46 | 5 | 24 | 1 | 2 | 0.91649 |
5i73 | 3.24 | 2,016 | 68P | A | 701 | kd | = | 2.6 | nM | -8.585027 | BindingDB | Ki=1nM,IC50=10.0nM,EC50=5100nM,Kd=2.6nM | P31645 | Sodium-dependent serotonin transporter | C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | 325.407 | 2.39588 | 37.46 | 5 | 24 | 1 | 2 | 0.91649 |
5i74 | 3.395 | 2,016 | 69D | A | 700 | ic50 | = | 4,700 | nM | -5.327902 | BindingDB | IC50=4700nM | P31645 | Sodium-dependent serotonin transporter | C[NH+](C)CCC[C@@]1(c2ccc(Br)cc2)OCc2cc(C#N)ccc21 | 386.313 | 3.01928 | 37.46 | 5 | 24 | 1 | 2 | 0.858061 |
5i7a | 2.08 | 2,016 | 68Q | A | 401 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | P9WP53 | O-phosphoserine sulfhydrylase | O=C(Nc1cccc(C(=O)[O-])c1)Nc1ccc(Cl)c(Cl)c1 | 324.143 | 3.0009 | 81.26 | 3 | 21 | 2 | 3 | 0.910492 |
5i7a | 2.08 | 2,016 | 68Q | B | 401 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | P9WP53 | O-phosphoserine sulfhydrylase | O=C(Nc1cccc(C(=O)[O-])c1)Nc1ccc(Cl)c(Cl)c1 | 324.143 | 3.0009 | 81.26 | 3 | 21 | 2 | 3 | 0.910492 |
5i7a | 2.08 | 2,016 | 68Q | C | 401 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | P9WP53 | O-phosphoserine sulfhydrylase | O=C(Nc1cccc(C(=O)[O-])c1)Nc1ccc(Cl)c(Cl)c1 | 324.143 | 3.0009 | 81.26 | 3 | 21 | 2 | 3 | 0.910492 |
5i7a | 2.08 | 2,016 | 68Q | D | 401 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | P9WP53 | O-phosphoserine sulfhydrylase | O=C(Nc1cccc(C(=O)[O-])c1)Nc1ccc(Cl)c(Cl)c1 | 324.143 | 3.0009 | 81.26 | 3 | 21 | 2 | 3 | 0.910492 |
5i7o | 2.49 | 2,016 | S16 | A | 402 | kd | = | 3.4 | uM | -5.468521 | MOAD | Kd=3.4uM | P9WP53 | O-phosphoserine sulfhydrylase | O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)[O-])c1 | 289.698 | 2.3475 | 81.26 | 3 | 20 | 2 | 3 | 0.909787 |
5i7o | 2.49 | 2,016 | S16 | B | 402 | kd | = | 3.4 | uM | -5.468521 | MOAD | Kd=3.4uM | P9WP53 | O-phosphoserine sulfhydrylase | O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)[O-])c1 | 289.698 | 2.3475 | 81.26 | 3 | 20 | 2 | 3 | 0.909787 |
5i7o | 2.49 | 2,016 | S16 | C | 402 | kd | = | 3.4 | uM | -5.468521 | MOAD | Kd=3.4uM | P9WP53 | O-phosphoserine sulfhydrylase | O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)[O-])c1 | 289.698 | 2.3475 | 81.26 | 3 | 20 | 2 | 3 | 0.909787 |
5i7o | 2.49 | 2,016 | S16 | D | 402 | kd | = | 3.4 | uM | -5.468521 | MOAD | Kd=3.4uM | P9WP53 | O-phosphoserine sulfhydrylase | O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)[O-])c1 | 289.698 | 2.3475 | 81.26 | 3 | 20 | 2 | 3 | 0.909787 |
5i7r | 1.73 | 2,016 | 68W | A | 402 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | P9WP53 | O-phosphoserine sulfhydrylase | O=C(Nc1cccc(C(=O)[O-])c1)Nc1cccc(-c2ccccc2)c1 | 331.351 | 3.3611 | 81.26 | 4 | 25 | 2 | 3 | 0.768948 |
5i7r | 1.73 | 2,016 | 68W | B | 402 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | P9WP53 | O-phosphoserine sulfhydrylase | O=C(Nc1cccc(C(=O)[O-])c1)Nc1cccc(-c2ccccc2)c1 | 331.351 | 3.3611 | 81.26 | 4 | 25 | 2 | 3 | 0.768948 |
5i7s | 1.595 | 2,017 | E9P | A | 302 | ki | = | 32 | nM | -7.49485 | MOAD | Ki=32.0nM | A0A0H3HP34 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCc1ccc(Oc2ccccc2)c(O)c1 | 214.264 | 3.7469 | 29.46 | 3 | 16 | 1 | 2 | 0.842753 |
5i7u | 1.95 | 2,016 | 6AJ | A | 812 | ic50 | = | 1.7 | nM | -8.769551 | MOAD | ic50=1.7nM | P27487 | Dipeptidyl peptidase 4 | CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H]([NH3+])C3)n(Cc3cc(F)ccc3C#N)c1c2=O | 437.459 | -0.16082 | 127.69 | 3 | 32 | 1 | 8 | 0.606501 |
5i7u | 1.95 | 2,016 | 6AJ | B | 812 | ic50 | = | 1.7 | nM | -8.769551 | MOAD | ic50=1.7nM | P27487 | Dipeptidyl peptidase 4 | CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H]([NH3+])C3)n(Cc3cc(F)ccc3C#N)c1c2=O | 437.459 | -0.16082 | 127.69 | 3 | 32 | 1 | 8 | 0.606501 |
5i7x | 1.1752 | 2,016 | 67B | A | 201 | kd | = | 53 | nM | -7.275724 | MOAD | Kd=53.0nM | Q9H8M2 | Bromodomain-containing protein 9 | CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1 | 295.342 | 2.2354 | 58.1 | 2 | 22 | 1 | 3 | 0.787948 |
5i7y | 1.4514 | 2,016 | 69G | A | 201 | kd | = | 52 | nM | -7.283997 | MOAD | Kd=52.0nM | Q9H8M2 | Bromodomain-containing protein 9 | C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O | 335.407 | 3.2745 | 58.1 | 4 | 25 | 1 | 3 | 0.744015 |
5i80 | 1.4501 | 2,016 | 67B | A | 201 | kd | = | 62 | nM | -7.207608 | MOAD | Kd=62.0nM | O60885 | Bromodomain-containing protein 4 | CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1 | 295.342 | 2.2354 | 58.1 | 2 | 22 | 1 | 3 | 0.787948 |
5i83 | 1.35 | 2,016 | 68Y | A | 1202 | ic50 | = | 4.1 | uM | -5.387216 | MOAD | ic50=4.1uM | Q92793 | CREB-binding protein | C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1 | 296.37 | 3.9692 | 50.36 | 3 | 22 | 2 | 3 | 0.900766 |
5i86 | 1.05 | 2,016 | 69A | A | 1203 | ic50 | = | 0.53 | uM | -6.275724 | MOAD | ic50=0.53uM | Q92793,Q92793 | CREB-binding protein,CREB-binding protein | C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1 | 309.369 | 2.7592 | 70.23 | 3 | 23 | 3 | 3 | 0.816267 |
5i86 | 1.05 | 2,016 | 69A | B | 1202 | ic50 | = | 0.53 | uM | -6.275724 | MOAD | ic50=0.53uM | Q92793,Q92793 | CREB-binding protein,CREB-binding protein | C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1 | 309.369 | 2.7592 | 70.23 | 3 | 23 | 3 | 3 | 0.816267 |
5i88 | 1.4 | 2,016 | 69G | A | 205 | kd | = | 250 | nM | -6.60206 | MOAD | Kd=250.0nM | O60885 | Bromodomain-containing protein 4 | C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O | 335.407 | 3.2745 | 58.1 | 4 | 25 | 1 | 3 | 0.744015 |
5i89 | 1.07 | 2,016 | 69B | A | 1203 | ic50 | = | 0.033 | uM | -7.481486 | MOAD | ic50=0.033uM | Q92793 | CREB-binding protein | C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1 | 346.434 | 4.2603 | 58.95 | 2 | 26 | 2 | 4 | 0.728772 |
5i8b | 1.5218 | 2,016 | 69F | A | 1404 | ic50 | = | 0.11 | uM | -6.958607 | MOAD | ic50=0.11uM | Q92793 | CREB-binding protein | C[C@@H]1CC(=O)Nc2cccc(-c3cccc(OCc4ccccc4)c3)c2N1 | 358.441 | 5.0752 | 50.36 | 4 | 27 | 2 | 3 | 0.684067 |
5i8g | 1.41 | 2,016 | 69E | A | 1404 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | Q92793 | CREB-binding protein | C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1 | 386.459 | 3.7834 | 76.77 | 2 | 29 | 2 | 6 | 0.549611 |
5i8p | 2.37 | 2,016 | VQ7 | A | 501 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | Q13093 | Platelet-activating factor acetylhydrolase | Cn1c(N2CCS(=O)(=O)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O | 579.931 | 4.3368 | 90.73 | 6 | 38 | 0 | 8 | 0.401464 |
5i8p | 2.37 | 2,016 | VQ7 | B | 501 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | Q13093 | Platelet-activating factor acetylhydrolase | Cn1c(N2CCS(=O)(=O)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O | 579.931 | 4.3368 | 90.73 | 6 | 38 | 0 | 8 | 0.401464 |
5i8w | 1.629 | 2,017 | 69H | A | 302 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | A0A0H3HP34 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1cc(O)c(Oc2ccccc2C)cc1F | 302.389 | 5.75482 | 29.46 | 7 | 22 | 1 | 2 | 0.659293 |
5i8z | 1.623 | 2,017 | JA1 | A | 302 | ki | = | 158 | nM | -6.801343 | MOAD | Ki=158.0nM | A0A0H3HP34 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(O)c1 | 315.369 | 5.2155 | 72.6 | 8 | 23 | 1 | 4 | 0.411803 |
5i94 | 2.983 | 2,016 | 69V | A | 601 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(OC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1 | 535.655 | 3.7998 | 122.23 | 9 | 37 | 2 | 10 | 0.331914 |
5i94 | 2.983 | 2,016 | 69V | B | 601 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(OC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1 | 535.655 | 3.7998 | 122.23 | 9 | 37 | 2 | 10 | 0.331914 |
5i96 | 1.55 | 2,017 | 69Q | B | 502 | ic50 | = | 100 | nM | -7 | MOAD | ic50=100.0nM | P48735,P48735 | Isocitrate dehydrogenase [NADP], mitochondrial,Isocitrate dehydrogenase [NADP], mitochondrial | CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 | 473.381 | 4.2926 | 108.74 | 6 | 33 | 3 | 8 | 0.45527 |
5i9i | 2.7 | 2,016 | 5HV | A | 501 | kd | = | 5 | nM | -8.30103 | BindingDB | IC50=0.250000nM,Ki=110nM,Kd=5.0nM | Q13093 | Platelet-activating factor acetylhydrolase | CC[NH+](CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 | 667.793 | 5.8027 | 59.64 | 13 | 47 | 1 | 5 | 0.111313 |
5i9i | 2.7 | 2,016 | 5HV | B | 501 | kd | = | 5 | nM | -8.30103 | BindingDB | IC50=0.250000nM,Ki=110nM,Kd=5.0nM | Q13093 | Platelet-activating factor acetylhydrolase | CC[NH+](CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 | 667.793 | 5.8027 | 59.64 | 13 | 47 | 1 | 5 | 0.111313 |
5i9l | 1.8 | 2,017 | 9W7 | A | 302 | ki | = | 153 | nM | -6.815309 | MOAD | Ki=153.0nM | A0A0H3HP34 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCc1cc(O)c(Oc2ccc([N+](=O)[O-])cc2Cl)cc1F | 311.696 | 4.4476 | 72.6 | 4 | 21 | 1 | 4 | 0.668569 |
5i9m | 2.25 | 2,017 | 69K | A | 302 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | A0A0H3HP34 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCc1cc(O)c(Oc2cccnc2C)cc1F | 247.269 | 3.58942 | 42.35 | 3 | 18 | 1 | 3 | 0.900784 |
5i9m | 2.25 | 2,017 | 69K | B | 302 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | A0A0H3HP34 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCc1cc(O)c(Oc2cccnc2C)cc1F | 247.269 | 3.58942 | 42.35 | 3 | 18 | 1 | 3 | 0.900784 |
5i9m | 2.25 | 2,017 | 69K | C | 302 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | A0A0H3HP34 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCc1cc(O)c(Oc2cccnc2C)cc1F | 247.269 | 3.58942 | 42.35 | 3 | 18 | 1 | 3 | 0.900784 |
5i9x | 1.427 | 2,016 | DB8 | A | 1001 | kd | = | 30 | nM | -7.522879 | MOAD | Kd=30.0nM | P29317 | Ephrin type-A receptor 2 | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 531.464 | 3.77328 | 84.08 | 9 | 36 | 2 | 7 | 0.407013 |
5i9y | 1.228 | 2,016 | 1N1 | A | 1001 | kd | = | 2.8 | nM | -8.552842 | MOAD | Kd=2.8nM | P29317 | Ephrin type-A receptor 2 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
5i9z | 1.698 | 2,016 | 627 | A | 1001 | kd | = | 9 | nM | -8.045757 | MOAD | Kd=9.0nM | P29317 | Ephrin type-A receptor 2 | CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1 | 475.573 | 1.2266 | 95 | 6 | 35 | 3 | 5 | 0.498604 |
5ia0 | 1.948 | 2,016 | A5B | A | 1001 | kd | = | 187 | nM | -6.728158 | MOAD | Kd=187.0nM | P29317 | Ephrin type-A receptor 2 | COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=[NH+]C3)ccc1C(=O)[O-] | 518.932 | 2.492 | 110.37 | 6 | 37 | 2 | 7 | 0.403314 |
5ia0 | 1.948 | 2,016 | A5B | B | 1001 | kd | = | 187 | nM | -6.728158 | MOAD | Kd=187.0nM | P29317 | Ephrin type-A receptor 2 | COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=[NH+]C3)ccc1C(=O)[O-] | 518.932 | 2.492 | 110.37 | 6 | 37 | 2 | 7 | 0.403314 |
5ia0 | 1.948 | 2,016 | A5B | C | 1001 | kd | = | 187 | nM | -6.728158 | MOAD | Kd=187.0nM | P29317,P29317,P29317 | Ephrin type-A receptor 2,Ephrin type-A receptor 2,Ephrin type-A receptor 2 | COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=[NH+]C3)ccc1C(=O)[O-] | 518.932 | 2.492 | 110.37 | 6 | 37 | 2 | 7 | 0.403314 |
5ia1 | 2.036 | 2,016 | ZZL | A | 1001 | kd | = | 530 | nM | -6.275724 | MOAD | Kd=530.0nM | P29317 | Ephrin type-A receptor 2 | O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=[NH+]C3)cc1 | 476.87 | 2.6139 | 91.91 | 4 | 34 | 2 | 5 | 0.472249 |
5ia2 | 1.619 | 2,016 | L66 | A | 1001 | kd | = | 19 | nM | -7.721246 | MOAD | Kd=19.0nM | P29317 | Ephrin type-A receptor 2 | COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 | 417.425 | 2.35482 | 106.55 | 3 | 31 | 2 | 8 | 0.468733 |
5ia3 | 1.788 | 2,016 | P17 | A | 1001 | kd | = | 46 | nM | -7.337242 | MOAD | Kd=46.0nM | P29317 | Ephrin type-A receptor 2 | CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 | 443.359 | 5.7678 | 59.81 | 4 | 29 | 1 | 6 | 0.406163 |
5ia4 | 1.797 | 2,016 | 88Z | A | 1001 | kd | = | 52 | nM | -7.283997 | MOAD | Kd=52.0nM | P29317 | Ephrin type-A receptor 2 | COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1 | 633.672 | 4.3553 | 112.45 | 12 | 46 | 3 | 7 | 0.15714 |
5ia5 | 1.776 | 2,016 | GV0 | A | 1001 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | P29317 | Ephrin type-A receptor 2 | C[NH+]1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1 | 634.708 | 3.3361 | 120.34 | 8 | 46 | 4 | 6 | 0.28251 |
5ibh | 2.0201 | 2,016 | 69R | A | 405 | kd | = | 275 | uM | -3.560667 | MOAD | Kd=275.0uM | P9WPP7 | Cytochrome P450 121 CYP121 | Oc1ccc(-c2n[nH]c(NCc3c[nH]cn3)c2-c2ccc(O)cc2)cc1 | 347.378 | 3.4901 | 109.85 | 5 | 26 | 5 | 5 | 0.379529 |
5ibh | 2.0201 | 2,016 | 69R | A | 406 | kd | = | 275 | uM | -3.560667 | MOAD | Kd=275.0uM | P9WPP7 | Cytochrome P450 121 CYP121 | Oc1ccc(-c2n[nH]c(NCc3c[nH]cn3)c2-c2ccc(O)cc2)cc1 | 347.378 | 3.4901 | 109.85 | 5 | 26 | 5 | 5 | 0.379529 |
5ibi | 2.2 | 2,016 | 69U | A | 404 | kd | = | 6.3 | uM | -5.200659 | MOAD | Kd=6.3uM | P9WPP7 | Cytochrome P450 121 CYP121 | Oc1ccc(CNc2[nH]nc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1 | 373.412 | 4.4726 | 101.4 | 5 | 28 | 5 | 5 | 0.355186 |
5icm | 1.68 | 2,016 | F45 | A | 303 | ki | = | 7 | nM | -8.154902 | BindingDB | Ki=7.0nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(O)c(O)c2)n1 | 325.295 | 3.2355 | 90.65 | 3 | 24 | 3 | 5 | 0.507885 |
5icp | 2.18 | 2,016 | 69Z | A | 401 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70nM | P49336 | Cyclin-dependent kinase 8 | Cc1ncc2sc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)nn12 | 346.843 | 3.72992 | 50.5 | 2 | 23 | 0 | 5 | 0.710046 |
5ida | 1.1 | 2,016 | BMA | A | 201 | kd | = | 0.0005 | M | -3.30103 | MOAD | Ka=2000.0M^-1 | K1QRB6 | Natterin-3 | OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5ida | 1.1 | 2,016 | BMA | B | 201 | kd | = | 0.0005 | M | -3.30103 | MOAD | Ka=2000.0M^-1 | K1QRB6,K1QRB6 | Natterin-3,Natterin-3 | OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5ida | 1.1 | 2,016 | BMA | D | 201 | kd | = | 0.0005 | M | -3.30103 | MOAD | Ka=2000.0M^-1 | K1QRB6,K1QRB6 | Natterin-3,Natterin-3 | OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5idb | 1.0 | 2,016 | BMA | A | 1001 | kd | = | 0.0005 | M | -3.30103 | MOAD | Ka=2000.0M^-1 | K1QRB6 | Natterin-3 | OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5idb | 1.0 | 2,016 | MAN | A | 1002 | kd | = | 0.0005 | M | -3.30103 | MOAD | Ka=2000.0M^-1 | K1QRB6 | Natterin-3 | OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5idb | 1.0 | 2,016 | BMA | A | 1003 | kd | = | 0.0005 | M | -3.30103 | MOAD | Ka=2000.0M^-1 | K1QRB6 | Natterin-3 | OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5idb | 1.0 | 2,016 | MAN | B | 1002 | kd | = | 0.0005 | M | -3.30103 | MOAD | Ka=2000.0M^-1 | K1QRB6 | Natterin-3 | OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5idb | 1.0 | 2,016 | BMA | B | 1003 | kd | = | 0.0005 | M | -3.30103 | MOAD | Ka=2000.0M^-1 | K1QRB6 | Natterin-3 | OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5idb | 1.0 | 2,016 | BMA | B | 1001 | kd | = | 0.0005 | M | -3.30103 | MOAD | Ka=2000.0M^-1 | K1QRB6 | Natterin-3 | OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5idp | 2.65 | 2,016 | 6A6 | A | 401 | ic50 | = | 800 | nM | -6.09691 | BindingDB | IC50=800nM | P49336 | Cyclin-dependent kinase 8 | Nc1n[nH]c2ccc(C(=O)N3CCCC[C@H]3c3ccc(F)cc3)cc12 | 338.386 | 3.6516 | 75.01 | 2 | 25 | 2 | 3 | 0.748752 |
5ie1 | 2.298 | 2,016 | 6BS | A | 407 | kd | = | 140 | nM | -6.853872 | MOAD | Kd=140.0nM | P56817 | Beta-secretase 1 | Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCCC(C)(C)C)cc2c1 | 389.543 | 5.27742 | 68.01 | 6 | 29 | 2 | 3 | 0.602738 |
5ie3 | 1.9 | 2,016 | OXD | A | 602 | kd | = | 18.2 | uM | -4.739929 | MOAD | Kd=18.2uM | Q9SMT7 | Oxalate--CoA ligase | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
5ie3 | 1.9 | 2,016 | OXD | B | 602 | kd | = | 18.2 | uM | -4.739929 | MOAD | Kd=18.2uM | Q9SMT7 | Oxalate--CoA ligase | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
5iez | 2.6 | 2,017 | 6AL | A | 400 | ki | = | 23 | nM | -7.638272 | BindingDB | Ki=23nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)[O-])c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl | 618.541 | 6.73628 | 112.07 | 9 | 43 | 2 | 6 | 0.177928 |
5iez | 2.6 | 2,017 | 6AL | B | 400 | ki | = | 23 | nM | -7.638272 | BindingDB | Ki=23nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)[O-])c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl | 618.541 | 6.73628 | 112.07 | 9 | 43 | 2 | 6 | 0.177928 |
5iez | 2.6 | 2,017 | 6AL | C | 400 | ki | = | 23 | nM | -7.638272 | BindingDB | Ki=23nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)[O-])c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl | 618.541 | 6.73628 | 112.07 | 9 | 43 | 2 | 6 | 0.177928 |
5iez | 2.6 | 2,017 | 6AL | D | 400 | ki | = | 23 | nM | -7.638272 | BindingDB | Ki=23nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)[O-])c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl | 618.541 | 6.73628 | 112.07 | 9 | 43 | 2 | 6 | 0.177928 |
5if4 | 2.392 | 2,017 | 6AK | A | 400 | ki | < | 1 | nM | -9 | MOAD | Ki<1.0nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)[O-])cc4c2ccn4C)C3=O)cc(C)c1Cl | 711.67 | 7.49958 | 97.35 | 8 | 50 | 0 | 8 | 0.1525 |
5if4 | 2.392 | 2,017 | 6AK | B | 400 | ki | < | 1 | nM | -9 | MOAD | Ki<1.0nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)[O-])cc4c2ccn4C)C3=O)cc(C)c1Cl | 711.67 | 7.49958 | 97.35 | 8 | 50 | 0 | 8 | 0.1525 |
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