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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4igf | 2.3 | 2,013 | CHV | A | 501 | ic50 | = | 6 | uM | -5.221849 | MOAD | ic50=6.0uM | C6KSZ2 | Enoyl-acyl carrier reductase | O=c1oc2cc(O)ccc2cc1Oc1ccc(Cl)cc1O | 304.685 | 3.6499 | 79.9 | 2 | 21 | 2 | 5 | 0.706376 |
4igf | 2.3 | 2,013 | CHV | B | 501 | ic50 | = | 6 | uM | -5.221849 | MOAD | ic50=6.0uM | C6KSZ2 | Enoyl-acyl carrier reductase | O=c1oc2cc(O)ccc2cc1Oc1ccc(Cl)cc1O | 304.685 | 3.6499 | 79.9 | 2 | 21 | 2 | 5 | 0.706376 |
4igh | 1.3 | 2,013 | 1EA | A | 503 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | Cc1cc(Oc2ccccc2)c(C(C)C)cc1-c1cc(C(=O)[O-])c2cc(F)ccc2n1 | 414.456 | 5.62852 | 62.25 | 5 | 31 | 0 | 4 | 0.42467 |
4igr | 2.65 | 2,013 | 3ZA | A | 901 | ki | = | 123 | nM | -6.910095 | BindingDB | Ki=123nM | P42264 | Glutamate receptor, ionotropic kainate 3 | CN(O)C(=O)CC[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] | 247.227 | -4.2692 | 148.44 | 7 | 17 | 2 | 6 | 0.343345 |
4igs | 0.85 | 2,014 | 64I | A | 402 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | P15121 | Aldose reductase | Oc1c(F)c(F)c(-c2c(F)c(F)c(O)c(F)c2F)c(F)c1F | 330.13 | 3.8776 | 40.46 | 1 | 22 | 2 | 2 | 0.615406 |
4igt | 1.24 | 2,013 | 3ZA | A | 801 | kd | = | 12.8 | nM | -7.89279 | MOAD | Kd=12.8nM | P19491 | Glutamate receptor 2 | CN(O)C(=O)CC[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] | 247.227 | -4.2692 | 148.44 | 7 | 17 | 2 | 6 | 0.343345 |
4ih5 | 1.9 | 2,013 | 12R | A | 601 | kd | = | 78 | uM | -4.107905 | MOAD | Kd=78.0uM | P26663 | RNA-directed RNA polymerase | c1ccc(NNc2ncnc3[nH]ncc23)cc1 | 226.243 | 1.7919 | 78.52 | 3 | 17 | 3 | 5 | 0.593293 |
4ih5 | 1.9 | 2,013 | 12R | B | 601 | kd | = | 78 | uM | -4.107905 | MOAD | Kd=78.0uM | P26663 | RNA-directed RNA polymerase | c1ccc(NNc2ncnc3[nH]ncc23)cc1 | 226.243 | 1.7919 | 78.52 | 3 | 17 | 3 | 5 | 0.593293 |
4ih6 | 2.2 | 2,013 | 1EP | A | 601 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | P26663 | RNA-directed RNA polymerase | CC(C)[C@@H]1NC(=O)N(Cc2ccc(C(C)(C)C)cc2)C1=O | 288.391 | 3.0605 | 49.41 | 3 | 21 | 1 | 2 | 0.869027 |
4ih6 | 2.2 | 2,013 | 1EP | B | 601 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | P26663 | RNA-directed RNA polymerase | CC(C)[C@@H]1NC(=O)N(Cc2ccc(C(C)(C)C)cc2)C1=O | 288.391 | 3.0605 | 49.41 | 3 | 21 | 1 | 2 | 0.869027 |
4ih7 | 2.3 | 2,013 | 1ER | A | 602 | kd | = | 5.8 | uM | -5.236572 | MOAD | Kd=5.8uM | P26663 | RNA-directed RNA polymerase | CC(C)(C)c1cccc(-c2ccc[nH]c2=O)c1 | 227.307 | 3.3394 | 32.86 | 1 | 17 | 1 | 1 | 0.795927 |
4ih7 | 2.3 | 2,013 | 1ER | B | 602 | kd | = | 5.8 | uM | -5.236572 | MOAD | Kd=5.8uM | P26663 | RNA-directed RNA polymerase | CC(C)(C)c1cccc(-c2ccc[nH]c2=O)c1 | 227.307 | 3.3394 | 32.86 | 1 | 17 | 1 | 1 | 0.795927 |
4ihl | 2.2 | 2,013 | 1F5 | A | 302 | kd | = | 9 | nM | -8.045757 | BindingDB | Kd=9.0nM | P63104,P04049 | 14-3-3 protein zeta/delta,RAF proto-oncogene serine/threonine-protein kinase | COC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@]21O[C@@]3(C)[C@@H]1CO1 | 622.752 | 2.2065 | 137.83 | 8 | 44 | 3 | 11 | 0.271442 |
4ihl | 2.2 | 2,013 | 1F5 | B | 302 | kd | = | 9 | nM | -8.045757 | BindingDB | Kd=9.0nM | P04049,P63104 | RAF proto-oncogene serine/threonine-protein kinase,14-3-3 protein zeta/delta | COC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@]21O[C@@]3(C)[C@@H]1CO1 | 622.752 | 2.2065 | 137.83 | 8 | 44 | 3 | 11 | 0.271442 |
4ihp | 2.27 | 2,014 | 1FB | A | 601 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10.0nM | Q9BJF5 | Calmodulin-domain protein kinase 1 | CC(C)(C)n1nc(Oc2cccc(Cl)c2)c2c(N)ncnc21 | 317.78 | 3.6092 | 78.85 | 2 | 22 | 1 | 6 | 0.780728 |
4iic | 1.9 | 2,013 | IFM | A | 944 | ki | = | 14 | uM | -4.853872 | MOAD | Ki=14.0uM | P48825 | Beta-glucosidase 1 | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 148.182 | -3.1063 | 77.3 | 1 | 10 | 4 | 3 | 0.317844 |
4iic | 1.9 | 2,013 | IFM | B | 950 | ki | = | 14 | uM | -4.853872 | MOAD | Ki=14.0uM | P48825 | Beta-glucosidase 1 | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 148.182 | -3.1063 | 77.3 | 1 | 10 | 4 | 3 | 0.317844 |
4iid | 2.3 | 2,013 | NOJ | A | 940 | ki | = | 2.4 | uM | -5.619789 | MOAD | Ki=2.4uM | P48825 | Beta-glucosidase 1 | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
4iid | 2.3 | 2,013 | NOJ | B | 949 | ki | = | 2.4 | uM | -5.619789 | MOAD | Ki=2.4uM | P48825 | Beta-glucosidase 1 | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
4iie | 2.0 | 2,013 | CGB | A | 943 | ki | = | 4,600 | uM | -2.337242 | MOAD | Ki=4600.0uM | P48825 | Beta-glucosidase 1 | O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1[NH2+]2 | 176.192 | -3.5029 | 97.53 | 0 | 12 | 5 | 4 | 0.264358 |
4iie | 2.0 | 2,013 | CGB | B | 952 | ki | = | 4,600 | uM | -2.337242 | MOAD | Ki=4600.0uM | P48825 | Beta-glucosidase 1 | O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1[NH2+]2 | 176.192 | -3.5029 | 97.53 | 0 | 12 | 5 | 4 | 0.264358 |
4iif | 2.45 | 2,013 | CTS | A | 941 | ki | = | 6.6 | uM | -5.180456 | MOAD | Ki=6.6uM | P48825 | Beta-glucosidase 1 | O[C@H]1[C@H](O)[C@@H](O)C[N@H+]2CC[C@H](O)[C@H]12 | 190.219 | -3.8992 | 85.36 | 0 | 13 | 5 | 4 | 0.270221 |
4iif | 2.45 | 2,013 | CTS | B | 948 | ki | = | 6.6 | uM | -5.180456 | MOAD | Ki=6.6uM | P48825 | Beta-glucosidase 1 | O[C@H]1[C@H](O)[C@@H](O)C[N@H+]2CC[C@H](O)[C@H]12 | 190.219 | -3.8992 | 85.36 | 0 | 13 | 5 | 4 | 0.270221 |
4ij1 | 1.79 | 2,013 | 17C | A | 401 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | P9WFX5 | Anthranilate phosphoribosyltransferase | O=C([O-])c1ccccc1Nc1ccccc1C(=O)[O-] | 255.229 | 0.1572 | 92.29 | 4 | 19 | 1 | 5 | 0.839486 |
4ij1 | 1.79 | 2,013 | 17C | B | 401 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | P9WFX5,P9WFX5 | Anthranilate phosphoribosyltransferase,Anthranilate phosphoribosyltransferase | O=C([O-])c1ccccc1Nc1ccccc1C(=O)[O-] | 255.229 | 0.1572 | 92.29 | 4 | 19 | 1 | 5 | 0.839486 |
4ijh | 1.498 | 2,013 | 1EJ | A | 201 | kd | = | 47 | uM | -4.327902 | MOAD | Kd=47.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | O=C([O-])c1sc2cc(-n3c([S-])nnc3-c3ccc(F)cc3)ccc2c1Cl | 403.847 | 3.2108 | 70.84 | 3 | 26 | 0 | 7 | 0.491099 |
4ijh | 1.498 | 2,013 | 1EJ | A | 205 | kd | = | 47 | uM | -4.327902 | MOAD | Kd=47.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | O=C([O-])c1sc2cc(-n3c([S-])nnc3-c3ccc(F)cc3)ccc2c1Cl | 403.847 | 3.2108 | 70.84 | 3 | 26 | 0 | 7 | 0.491099 |
4ijh | 1.498 | 2,013 | 1EJ | A | 204 | kd | = | 47 | uM | -4.327902 | MOAD | Kd=47.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | O=C([O-])c1sc2cc(-n3c([S-])nnc3-c3ccc(F)cc3)ccc2c1Cl | 403.847 | 3.2108 | 70.84 | 3 | 26 | 0 | 7 | 0.491099 |
4ijl | 1.7 | 2,013 | 1EK | A | 201 | kd | = | 135 | uM | -3.869666 | MOAD | Kd=135.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | O=C([O-])CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccccc1 | 400.892 | 3.6444 | 70.84 | 5 | 26 | 0 | 7 | 0.478091 |
4ijl | 1.7 | 2,013 | 1EK | A | 202 | kd | = | 135 | uM | -3.869666 | MOAD | Kd=135.0uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | O=C([O-])CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccccc1 | 400.892 | 3.6444 | 70.84 | 5 | 26 | 0 | 7 | 0.478091 |
4ijp | 2.25 | 2,013 | 1EH | A | 1101 | ic50 | = | 0.016 | uM | -7.79588 | MOAD | ic50=0.016uM | Q13523 | Serine/threonine-protein kinase PRP4 homolog | NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccnc(Cl)c4)s3)cccc2s1 | 427.938 | 4.7071 | 85.08 | 5 | 28 | 2 | 5 | 0.452202 |
4ijp | 2.25 | 2,013 | 1EH | B | 1101 | ic50 | = | 0.016 | uM | -7.79588 | MOAD | ic50=0.016uM | Q13523 | Serine/threonine-protein kinase PRP4 homolog | NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccnc(Cl)c4)s3)cccc2s1 | 427.938 | 4.7071 | 85.08 | 5 | 28 | 2 | 5 | 0.452202 |
4ijq | 2.004 | 2,013 | SV2 | A | 301 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc(=O)c2ncn(CC(COCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c2[nH]1 | 423.215 | -3.9064 | 234.43 | 10 | 27 | 2 | 13 | 0.348786 |
4ijq | 2.004 | 2,013 | SV2 | B | 301 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc(=O)c2ncn(CC(COCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c2[nH]1 | 423.215 | -3.9064 | 234.43 | 10 | 27 | 2 | 13 | 0.348786 |
4ijq | 2.004 | 2,013 | SV2 | C | 301 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc(=O)c2ncn(CC(COCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c2[nH]1 | 423.215 | -3.9064 | 234.43 | 10 | 27 | 2 | 13 | 0.348786 |
4ijq | 2.004 | 2,013 | SV2 | D | 302 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc(=O)c2ncn(CC(COCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c2[nH]1 | 423.215 | -3.9064 | 234.43 | 10 | 27 | 2 | 13 | 0.348786 |
4iju | 2.35 | 2,014 | 1EO | A | 302 | ic50 | = | 5.1 | nM | -8.29243 | MOAD | ic50=5.1nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | O[C@]12CC[C@](c3nnc4c(Oc5ccccc5F)cccn43)(CC1)C2 | 339.37 | 3.6073 | 59.65 | 3 | 25 | 1 | 5 | 0.791861 |
4iju | 2.35 | 2,014 | 1EO | B | 302 | ic50 | = | 5.1 | nM | -8.29243 | MOAD | ic50=5.1nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | O[C@]12CC[C@](c3nnc4c(Oc5ccccc5F)cccn43)(CC1)C2 | 339.37 | 3.6073 | 59.65 | 3 | 25 | 1 | 5 | 0.791861 |
4iju | 2.35 | 2,014 | 1EO | D | 302 | ic50 | = | 5.1 | nM | -8.29243 | MOAD | ic50=5.1nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | O[C@]12CC[C@](c3nnc4c(Oc5ccccc5F)cccn43)(CC1)C2 | 339.37 | 3.6073 | 59.65 | 3 | 25 | 1 | 5 | 0.791861 |
4iju | 2.35 | 2,014 | 1EO | E | 302 | ic50 | = | 5.1 | nM | -8.29243 | MOAD | ic50=5.1nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | O[C@]12CC[C@](c3nnc4c(Oc5ccccc5F)cccn43)(CC1)C2 | 339.37 | 3.6073 | 59.65 | 3 | 25 | 1 | 5 | 0.791861 |
4ijv | 2.35 | 2,014 | 1EN | A | 302 | ic50 | = | 0.7 | nM | -9.154902 | MOAD | ic50=0.7nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | Fc1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 | 379.822 | 5.394 | 39.42 | 4 | 27 | 0 | 4 | 0.476656 |
4ijv | 2.35 | 2,014 | 1EN | B | 302 | ic50 | = | 0.7 | nM | -9.154902 | MOAD | ic50=0.7nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | Fc1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 | 379.822 | 5.394 | 39.42 | 4 | 27 | 0 | 4 | 0.476656 |
4ijv | 2.35 | 2,014 | 1EN | D | 302 | ic50 | = | 0.7 | nM | -9.154902 | MOAD | ic50=0.7nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | Fc1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 | 379.822 | 5.394 | 39.42 | 4 | 27 | 0 | 4 | 0.476656 |
4ijv | 2.35 | 2,014 | 1EN | E | 302 | ic50 | = | 0.7 | nM | -9.154902 | MOAD | ic50=0.7nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | Fc1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 | 379.822 | 5.394 | 39.42 | 4 | 27 | 0 | 4 | 0.476656 |
4ijw | 2.35 | 2,014 | 1EQ | A | 302 | ic50 | = | 1.6 | nM | -8.79588 | MOAD | ic50=1.6nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | Clc1ccc(C2(c3nnc4c(C5CC5)cccn34)CC2)cc1 | 309.8 | 4.34 | 30.19 | 3 | 22 | 0 | 3 | 0.720164 |
4ijw | 2.35 | 2,014 | 1EQ | B | 302 | ic50 | = | 1.6 | nM | -8.79588 | MOAD | ic50=1.6nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | Clc1ccc(C2(c3nnc4c(C5CC5)cccn34)CC2)cc1 | 309.8 | 4.34 | 30.19 | 3 | 22 | 0 | 3 | 0.720164 |
4ijw | 2.35 | 2,014 | 1EQ | D | 302 | ic50 | = | 1.6 | nM | -8.79588 | MOAD | ic50=1.6nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | Clc1ccc(C2(c3nnc4c(C5CC5)cccn34)CC2)cc1 | 309.8 | 4.34 | 30.19 | 3 | 22 | 0 | 3 | 0.720164 |
4ijw | 2.35 | 2,014 | 1EQ | E | 302 | ic50 | = | 1.6 | nM | -8.79588 | MOAD | ic50=1.6nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | Clc1ccc(C2(c3nnc4c(C5CC5)cccn34)CC2)cc1 | 309.8 | 4.34 | 30.19 | 3 | 22 | 0 | 3 | 0.720164 |
4ikr | 1.78 | 2,013 | PVP | A | 404 | ic50 | = | 0.59 | uM | -6.229148 | MOAD | ic50=0.59uM | P53582 | Methionine aminopeptidase 1 | Cc1nc(-c2ccccn2)nc(N2CC[NH+](CCO)CC2)c1Cl | 334.831 | 0.19762 | 66.58 | 4 | 23 | 2 | 5 | 0.835803 |
4iks | 1.7 | 2,013 | TFD | A | 401 | ic50 | = | 7.23 | uM | -5.140862 | MOAD | ic50=7.23uM | P53582 | Methionine aminopeptidase 1 | Cc1nc(-c2ccccn2)nc(NCCNc2cccc(C(F)(F)F)n2)c1Cl | 408.815 | 4.43822 | 75.62 | 6 | 28 | 2 | 6 | 0.587245 |
4ikt | 1.6 | 2,013 | TFV | A | 401 | ic50 | = | 0.67 | uM | -6.173925 | MOAD | ic50=0.67uM | P53582 | Methionine aminopeptidase 1 | Cc1nc(-c2ccccn2)nc(NCCNc2ccc(C(F)(F)F)cn2)c1Cl | 408.815 | 4.43822 | 75.62 | 6 | 28 | 2 | 6 | 0.587245 |
4iku | 1.3 | 2,013 | SHX | A | 401 | ic50 | = | 1.79 | uM | -5.747147 | MOAD | ic50=1.79uM | P53582 | Methionine aminopeptidase 1 | Cc1nc(-c2ccccn2)nc(N[C@H](Cc2ccccc2)C(N)=O)c1Cl | 367.84 | 3.00892 | 93.79 | 6 | 26 | 2 | 5 | 0.698036 |
4ilx | 1.6 | 2,013 | 1EZ | A | 303 | ki | = | 233 | nM | -6.632644 | MOAD | Ki=233.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1 | 348.468 | 2.879 | 89.26 | 4 | 24 | 2 | 3 | 0.876556 |
4im0 | 2.4001 | 2,013 | 1FV | A | 701 | kd | = | 79 | nM | -7.102373 | BindingDB | Kd=79nM | Q9UHD2 | Serine/threonine-protein kinase TBK1 | O=C(NCCCNc1nc(Nc2cccc(C[NH+]3CCOCC3)c2)ncc1C1CC1)C1CCC1 | 465.622 | 2.231 | 92.61 | 11 | 34 | 4 | 6 | 0.380573 |
4im2 | 2.5001 | 2,013 | BX7 | A | 701 | kd | = | 158 | nM | -6.801343 | BindingDB | IC50=8.0nM,Kd=158nM | Q9UHD2 | Serine/threonine-protein kinase TBK1 | O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1 | 591.479 | 4.746 | 111.28 | 9 | 34 | 4 | 7 | 0.211386 |
4im3 | 3.342 | 2,013 | BX7 | A | 701 | kd | = | 158 | nM | -6.801343 | BindingDB | IC50=8.0nM,Kd=158nM | Q9UHD2 | Serine/threonine-protein kinase TBK1 | O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1 | 591.479 | 4.746 | 111.28 | 9 | 34 | 4 | 7 | 0.211386 |
4ims | 2.15 | 2,013 | 12S | A | 802 | ki | = | 0.54 | uM | -6.267606 | MOAD | Ki=0.54uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CCC[NH3+])cc(CCc3cc(C)cc(N)n3)c2)c1 | 404.582 | 3.00274 | 105.46 | 9 | 30 | 3 | 4 | 0.509608 |
4ims | 2.15 | 2,013 | 12S | B | 802 | ki | = | 0.54 | uM | -6.267606 | MOAD | Ki=0.54uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CCC[NH3+])cc(CCc3cc(C)cc(N)n3)c2)c1 | 404.582 | 3.00274 | 105.46 | 9 | 30 | 3 | 4 | 0.509608 |
4imt | 2.2 | 2,013 | 1EW | A | 803 | ki | = | 0.11 | uM | -6.958607 | MOAD | Ki=0.11uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2ccc(CCC[NH3+])c(CCc3cc(C)cc(N)n3)c2)c1 | 404.582 | 3.00274 | 105.46 | 9 | 30 | 3 | 4 | 0.509608 |
4imt | 2.2 | 2,013 | 1EW | B | 804 | ki | = | 0.11 | uM | -6.958607 | MOAD | Ki=0.11uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2ccc(CCC[NH3+])c(CCc3cc(C)cc(N)n3)c2)c1 | 404.582 | 3.00274 | 105.46 | 9 | 30 | 3 | 4 | 0.509608 |
4imu | 2.03 | 2,013 | 1ET | A | 803 | ki | = | 0.053 | uM | -7.275724 | MOAD | Ki=0.053uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(C[NH3+])cc(CCc3cc(C)cc(N)n3)c2)c1 | 376.528 | 2.57014 | 105.46 | 7 | 28 | 3 | 4 | 0.589091 |
4imu | 2.03 | 2,013 | 1ET | B | 802 | ki | = | 0.053 | uM | -7.275724 | MOAD | Ki=0.053uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(C[NH3+])cc(CCc3cc(C)cc(N)n3)c2)c1 | 376.528 | 2.57014 | 105.46 | 7 | 28 | 3 | 4 | 0.589091 |
4imw | 2.2 | 2,013 | 1EV | A | 804 | ki | = | 0.056 | uM | -7.251812 | MOAD | Ki=0.056uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(C#N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 371.488 | 3.69992 | 101.61 | 6 | 28 | 2 | 5 | 0.687743 |
4imw | 2.2 | 2,013 | 1EV | B | 802 | ki | = | 0.056 | uM | -7.251812 | MOAD | Ki=0.056uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(C#N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 371.488 | 3.69992 | 101.61 | 6 | 28 | 2 | 5 | 0.687743 |
4imx | 2.25 | 2,013 | 1EV | A | 503 | ki | = | 26.4 | uM | -4.578396 | MOAD | Ki=26.4uM | P29473,P29473 | subunit A,subunit A | Cc1cc(N)nc(CCc2cc(C#N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 371.488 | 3.69992 | 101.61 | 6 | 28 | 2 | 5 | 0.687743 |
4imx | 2.25 | 2,013 | 1EV | B | 503 | ki | = | 26.4 | uM | -4.578396 | MOAD | Ki=26.4uM | P29473,P29473 | subunit A,subunit A | Cc1cc(N)nc(CCc2cc(C#N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 371.488 | 3.69992 | 101.61 | 6 | 28 | 2 | 5 | 0.687743 |
4in4 | 2.59 | 2,013 | 4ID | A | 705 | kd | = | 51,000 | nM | -4.29243 | BindingDB | Kd=51000nM,EC50=110000nM,IC50=118000nM,Ki=2800nM | Q14145,Q14145 | Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1 | Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)c(C)c1 | 497.52 | 3.96914 | 108.99 | 6 | 33 | 2 | 6 | 0.394133 |
4in4 | 2.59 | 2,013 | 4ID | B | 704 | kd | = | 51,000 | nM | -4.29243 | BindingDB | Kd=51000nM,EC50=110000nM,IC50=118000nM,Ki=2800nM | Q14145,Q14145 | Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1 | Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)c(C)c1 | 497.52 | 3.96914 | 108.99 | 6 | 33 | 2 | 6 | 0.394133 |
4in4 | 2.59 | 2,013 | 4ID | C | 702 | kd | = | 51,000 | nM | -4.29243 | BindingDB | Kd=51000nM,EC50=110000nM,IC50=118000nM,Ki=2800nM | Q14145 | Kelch-like ECH-associated protein 1 | Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)c(C)c1 | 497.52 | 3.96914 | 108.99 | 6 | 33 | 2 | 6 | 0.394133 |
4inb | 1.8 | 2,013 | 1F6 | A | 201 | ic50 | = | 0.89 | uM | -6.05061 | MOAD | ic50=0.89uM | A9PKC6 | Gag protein | COCCN/C=C1/C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O | 419.403 | 3.4664 | 61.88 | 5 | 30 | 1 | 4 | 0.458146 |
4io2 | 1.37 | 2,013 | GLU | A | 303 | kd | = | 203 | nM | -6.692504 | MOAD | Kd=203.0nM | E9P5T5 | Glutamate receptor 1 | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
4io2 | 1.37 | 2,013 | GLU | B | 303 | kd | = | 203 | nM | -6.692504 | MOAD | Kd=203.0nM | E9P5T5 | Glutamate receptor 1 | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
4io3 | 1.66 | 2,013 | ASP | A | 301 | kd | = | 875 | nM | -6.057992 | MOAD | Kd=875.0nM | E9P5T5 | AvGluR1 ligand binding domain | [NH3+][C@@H](CC(=O)[O-])C(=O)[O-] | 132.095 | -4.5132 | 107.9 | 3 | 9 | 1 | 4 | 0.416966 |
4io3 | 1.66 | 2,013 | ASP | B | 301 | kd | = | 875 | nM | -6.057992 | MOAD | Kd=875.0nM | E9P5T5 | AvGluR1 ligand binding domain | [NH3+][C@@H](CC(=O)[O-])C(=O)[O-] | 132.095 | -4.5132 | 107.9 | 3 | 9 | 1 | 4 | 0.416966 |
4io4 | 1.941 | 2,013 | SER | A | 301 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | E9P5T5 | AvGluR1 ligand binding domain | [NH3+][C@@H](CO)C(=O)[O-] | 105.093 | -3.6609 | 88 | 2 | 7 | 2 | 3 | 0.379101 |
4io4 | 1.941 | 2,013 | SER | B | 301 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | E9P5T5 | AvGluR1 ligand binding domain | [NH3+][C@@H](CO)C(=O)[O-] | 105.093 | -3.6609 | 88 | 2 | 7 | 2 | 3 | 0.379101 |
4io5 | 1.721 | 2,013 | ALA | A | 301 | kd | = | 9 | uM | -5.045757 | MOAD | Kd=9.0uM | E9P5T5 | AvGluR1 ligand binding domain | C[C@H]([NH3+])C(=O)[O-] | 89.094 | -2.6333 | 67.77 | 1 | 6 | 1 | 2 | 0.381491 |
4io5 | 1.721 | 2,013 | ALA | B | 301 | kd | = | 9 | uM | -5.045757 | MOAD | Kd=9.0uM | E9P5T5 | AvGluR1 ligand binding domain | C[C@H]([NH3+])C(=O)[O-] | 89.094 | -2.6333 | 67.77 | 1 | 6 | 1 | 2 | 0.381491 |
4io6 | 1.6 | 2,013 | MET | A | 301 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | E9P5T5 | AvGluR1 ligand binding domain | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
4io6 | 1.6 | 2,013 | MET | B | 301 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | E9P5T5 | AvGluR1 ligand binding domain | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
4io8 | 2.58 | 2,013 | 3FD | A | 401 | kd | = | 300 | nM | -6.522879 | BindingDB | Kd=3e+2nM,Ki=1.2e+2nM,IC50=500nM | P0DMV8 | Heat shock 70kDa protein 1A variant | N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1 | 556.41 | 3.03508 | 164.36 | 8 | 38 | 4 | 11 | 0.253593 |
4ipf | 1.7 | 2,013 | 1F0 | A | 201 | ic50 | = | 18 | nM | -7.744727 | MOAD | ic50=18.0nM | P56273 | E3 ubiquitin-protein ligase Mdm2 | CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CC[NH+](CCCS(C)(=O)=O)CC1 | 728.807 | 6.3378 | 83.72 | 9 | 49 | 1 | 5 | 0.279184 |
4iph | 1.94 | 2,013 | 1FJ | A | 201 | kd | = | 5.01 | uM | -5.300162 | MOAD | Kd=5.01uM | P27694 | Replication protein A 70 kDa DNA-binding subunit | Cc1cccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2sccc23)c1C | 387.511 | 4.50243 | 66.37 | 2 | 25 | 2 | 6 | 0.497705 |
4ips | 1.2 | 2,013 | 1G4 | A | 404 | kd | = | 657 | uM | -3.182435 | MOAD | Kd=657.0uM | P9WPP7 | Cytochrome P450 121 | O=C1N[C@@H](Cc2ccc(O)cc2)C[NH2+][C@H]1Cc1ccc(O)cc1 | 313.377 | 0.3134 | 86.17 | 4 | 23 | 4 | 3 | 0.655337 |
4ipw | 1.4 | 2,013 | 1G7 | A | 406 | kd | = | 14.5 | uM | -4.838632 | MOAD | Kd=14.5uM | P9WPP7 | Cytochrome P450 121 | O=C1N[C@@H](Cc2ccc(O)c(O)c2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 342.351 | 0.5718 | 118.89 | 4 | 25 | 5 | 5 | 0.520677 |
4iq6 | 3.12 | 2,013 | IQ6 | A | 501 | ki | = | 58 | nM | -7.236572 | BindingDB | Ki=58nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | Clc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)n1 | 326.831 | 5.0229 | 53.6 | 3 | 23 | 2 | 3 | 0.664117 |
4iq6 | 3.12 | 2,013 | IQ6 | B | 501 | ki | = | 58 | nM | -7.236572 | BindingDB | Ki=58nM | P49841 | Glycogen synthase kinase-3 beta | Clc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)n1 | 326.831 | 5.0229 | 53.6 | 3 | 23 | 2 | 3 | 0.664117 |
4iq7 | 1.9 | 2,013 | 1G9 | A | 406 | kd | = | 1,561 | uM | -2.806597 | MOAD | Kd=1561.0uM | P9WPP7 | Cytochrome P450 121 | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 234.255 | -0.0622 | 78.43 | 2 | 17 | 3 | 3 | 0.670369 |
4iq9 | 1.4 | 2,013 | 1GB | A | 410 | kd | = | 39 | uM | -4.408935 | MOAD | Kd=39.0uM | P9WPP7 | Cytochrome P450 121 | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 349.39 | 1.6419 | 94.22 | 4 | 26 | 4 | 3 | 0.576741 |
4iqk | 1.97 | 2,013 | IQK | A | 701 | ic50 | = | 2.7 | uM | -5.568636 | MOAD | ic50=2.7uM | Q14145 | Kelch-like ECH-associated protein 1 | COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 | 498.582 | 4.4586 | 110.8 | 8 | 34 | 2 | 6 | 0.37115 |
4ir5 | 1.7 | 2,013 | IR5 | A | 2013 | ic50 | = | 610 | nM | -6.21467 | BindingDB | IC50=610nM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | CC(=O)c1cc(-c2ccccc2CO)c2cc(Oc3ccccc3)ccn12 | 357.409 | 5.0935 | 50.94 | 5 | 27 | 1 | 4 | 0.506023 |
4ir6 | 1.8 | 2,013 | IR6 | A | 2007 | ic50 | = | 840 | nM | -6.075721 | BindingDB | IC50=840nM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(Oc3ccccc3)ccn12 | 405.475 | 5.0047 | 64.85 | 5 | 29 | 0 | 5 | 0.438183 |
4irw | 1.396 | 2,014 | BTN | A | 213 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629 | Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
4irx | 1.451 | 2,013 | INS | A | 401 | kd | = | 0.76 | uM | -6.119186 | MOAD | Kd=0.76uM | A0A0H3C834 | Sugar ABC transporter, periplasmic sugar-binding protein | O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.8346 | 121.38 | 0 | 12 | 6 | 6 | 0.226957 |
4irx | 1.451 | 2,013 | INS | B | 401 | kd | = | 0.76 | uM | -6.119186 | MOAD | Kd=0.76uM | A0A0H3C834 | Sugar ABC transporter, periplasmic sugar-binding protein | O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.8346 | 121.38 | 0 | 12 | 6 | 6 | 0.226957 |
4ise | 1.78 | 2,013 | 1FW | A | 501 | ec50 | = | 4,000 | nM | -5.39794 | BindingDB | EC50=4000nM | P35557 | Glucokinase | O=C(Nc1nccs1)[C@H](CC1CCCCC1)n1cnc2ccc(F)cc2c1=O | 400.479 | 4.1423 | 76.88 | 5 | 28 | 1 | 6 | 0.698207 |
4isf | 2.09 | 2,013 | 1FX | A | 501 | ec50 | = | 3,100 | nM | -5.508638 | BindingDB | EC50=3100nM | P35557 | Glucokinase | O=C(Nc1nccs1)[C@H](CC1CCCCC1)n1c(=O)[nH]c2ccc(F)cc2c1=O | 416.478 | 3.4356 | 96.85 | 5 | 29 | 2 | 6 | 0.66587 |
4isg | 2.645 | 2,013 | 1FY | A | 501 | ec50 | = | 1,600 | nM | -5.79588 | BindingDB | EC50=1600nM | P35557 | Glucokinase | CS(=O)(=O)N1CCN([C@@H](CC2CCCCC2)C(=O)Nc2nccs2)C(=O)C1 | 414.553 | 1.5244 | 99.68 | 6 | 27 | 1 | 6 | 0.760834 |
4ish | 1.82 | 2,013 | 1GE | H | 301 | ki | = | 1.9 | nM | -8.721246 | MOAD | Ki=1.9nM | P08709,P08709 | Factor VII heavy chain,Factor VII light chain | COc1cc([C@@H]2Nc3ccc(C(N)=[NH2+])cc3[C@H]3c4ccccc4C[C@H]32)c(-c2ccc(C(=O)[O-])cc2)cc1O | 505.574 | 2.3667 | 133.23 | 5 | 38 | 4 | 5 | 0.243149 |
4isi | 1.94 | 2,013 | 1GG | H | 301 | ki | = | 7.3 | nM | -8.136677 | MOAD | Ki=7.3nM | P08709,P08709 | Factor VII heavy chain,Factor VII light chain | CCC1(CC)C[C@@H](C(=O)NCc2ccc(C(N)=[NH2+])cc2)n2c1c(Cl)nc(NC1CCC1)c2=O | 472.013 | 1.6445 | 127.63 | 8 | 33 | 4 | 5 | 0.343535 |
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