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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6abx | 1.7 | 2,019 | FLC | B | 401 | ki | = | 7.19 | mM | -2.143271 | MOAD | Ki=7.19mM | A4YGX6,A4YGX6 | Citrate synthase,Citrate synthase | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
6acr | 2.01 | 2,019 | 9TO | A | 501 | ic50 | = | 0.684 | uM | -6.164944 | MOAD | ic50=0.684uM | Q04771 | Activin receptor type-1 | COc1ccc(Nc2nccc(-c3c[nH]nc3-c3cccnc3)n2)cc1 | 344.378 | 3.6809 | 88.61 | 5 | 26 | 2 | 6 | 0.574004 |
6acr | 2.01 | 2,019 | 9TO | B | 501 | ic50 | = | 0.684 | uM | -6.164944 | MOAD | ic50=0.684uM | Q04771 | Activin receptor type-1 | COc1ccc(Nc2nccc(-c3c[nH]nc3-c3cccnc3)n2)cc1 | 344.378 | 3.6809 | 88.61 | 5 | 26 | 2 | 6 | 0.574004 |
6ad9 | 2.2 | 2,018 | KK4 | A | 501 | ec50 | = | 2.4 | nM | -8.619789 | BindingDB | EC50=2.4nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1 | 492.579 | 5.89322 | 85.94 | 5 | 37 | 1 | 6 | 0.330467 |
6adg | 3.0 | 2,018 | 9UO | A | 504 | ic50 | = | 0.04 | nM | -10.39794 | BindingDB | IC50=0.040000nM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F | 414.741 | 4.3124 | 75.62 | 5 | 27 | 2 | 6 | 0.560617 |
6adg | 3.0 | 2,018 | 9UO | C | 501 | ic50 | = | 0.04 | nM | -10.39794 | BindingDB | IC50=0.040000nM | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F | 414.741 | 4.3124 | 75.62 | 5 | 27 | 2 | 6 | 0.560617 |
6adi | 1.969 | 2,018 | 9UO | A | 502 | ic50 | = | 31.7 | nM | -7.498941 | MOAD | ic50=31.7nM | P48735,P48735 | Isocitrate dehydrogenase [NADP], mitochondrial,Isocitrate dehydrogenase [NADP], mitochondrial | C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F | 414.741 | 4.3124 | 75.62 | 5 | 27 | 2 | 6 | 0.560617 |
6ae3 | 2.14 | 2,018 | MRI | A | 501 | kd | = | 0.000067 | M | -4.176526 | MOAD | Kd=6.66e-05M | Q9WV60,Q9WV60 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 | 302.238 | 1.988 | 131.36 | 1 | 22 | 5 | 7 | 0.464146 |
6ae3 | 2.14 | 2,018 | MRI | B | 501 | kd | = | 0.000067 | M | -4.176526 | MOAD | Kd=6.66e-05M | Q9WV60,Q9WV60 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 | 302.238 | 1.988 | 131.36 | 1 | 22 | 5 | 7 | 0.464146 |
6aec | 1.72 | 2,019 | ATP | A | 503 | kd | = | 0.71 | uM | -6.148742 | MOAD | Kd=0.71uM | Q9NP87 | DNA-directed DNA/RNA polymerase mu | 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 |
6aeh | 1.64 | 2,019 | UTP | A | 503 | kd | = | 1.77 | uM | -5.752027 | MOAD | Kd=1.77uM | Q9NP87 | DNA-directed DNA/RNA polymerase mu | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 480.108 | -5.0289 | 275.69 | 8 | 29 | 3 | 16 | 0.29366 |
6afr | 1.998 | 2,018 | 9E3 | A | 201 | ic50 | = | 70 | nM | -7.154902 | MOAD | ic50=70.0nM | O60885 | Bromodomain-containing protein 4 | Oc1ccc(Cn2cnc(F)c2)c2cccnc12 | 243.241 | 2.3243 | 50.94 | 2 | 18 | 1 | 4 | 0.75109 |
6ag2 | 1.77 | 2,019 | 9X9 | U | 301 | ki | = | 204 | nM | -6.69037 | BindingDB | Ki=204nM | P00749 | Urokinase-type plasminogen activator | COc1ncc(-c2nc(C(=O)NC(N)=[NH2+])c(N)nc2N)cn1 | 304.294 | -3.0898 | 193.54 | 3 | 22 | 5 | 8 | 0.288224 |
6ag3 | 2.48 | 2,019 | 9XC | U | 301 | ki | = | 1,626 | nM | -5.788879 | BindingDB | Ki=1626nM | P00749 | Urokinase-type plasminogen activator | COc1ncc(-c2nc(C(=O)NC(N)=[NH2+])c(N)nc2N)c(OC)n1 | 334.32 | -3.0812 | 202.77 | 4 | 24 | 5 | 9 | 0.281477 |
6ag7 | 1.9 | 2,019 | H55 | U | 301 | ki | = | 482 | nM | -6.316953 | BindingDB | Ki=482nM | P00749 | Urokinase-type plasminogen activator | Cn1cc(-c2nc(C(=O)NC(N)=[NH2+])c(N)nc2N)cn1 | 276.284 | -3.1549 | 176.35 | 2 | 20 | 5 | 7 | 0.28371 |
6ag9 | 1.63 | 2,019 | 9XF | U | 301 | ki | = | 302 | nM | -6.519993 | BindingDB | IC50=430nM,Ki=302nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])NC(=O)c1nc(-c2cc3ccccc3o2)c(N)nc1N | 312.313 | -1.1422 | 171.67 | 2 | 23 | 5 | 6 | 0.293552 |
6agt | 1.953 | 2,019 | 9X0 | A | 601 | ic50 | = | 0.004 | uM | -8.39794 | MOAD | ic50=0.004uM | Q8IDJ8,Q8IDJ8 | Lysine--tRNA ligase,Lysine--tRNA ligase | O=C(NCC1CCCCC1)c1cc(=O)c2ccccc2o1 | 285.343 | 3.1031 | 59.31 | 3 | 21 | 1 | 3 | 0.942297 |
6agt | 1.953 | 2,019 | 9X0 | B | 601 | ic50 | = | 0.004 | uM | -8.39794 | MOAD | ic50=0.004uM | Q8IDJ8,Q8IDJ8 | Lysine--tRNA ligase,Lysine--tRNA ligase | O=C(NCC1CCCCC1)c1cc(=O)c2ccccc2o1 | 285.343 | 3.1031 | 59.31 | 3 | 21 | 1 | 3 | 0.942297 |
6agt | 1.953 | 2,019 | 9X0 | C | 601 | ic50 | = | 0.004 | uM | -8.39794 | MOAD | ic50=0.004uM | Q8IDJ8,Q8IDJ8 | Lysine--tRNA ligase,Lysine--tRNA ligase | O=C(NCC1CCCCC1)c1cc(=O)c2ccccc2o1 | 285.343 | 3.1031 | 59.31 | 3 | 21 | 1 | 3 | 0.942297 |
6agt | 1.953 | 2,019 | 9X0 | D | 601 | ic50 | = | 0.004 | uM | -8.39794 | MOAD | ic50=0.004uM | Q8IDJ8,Q8IDJ8 | Lysine--tRNA ligase,Lysine--tRNA ligase | O=C(NCC1CCCCC1)c1cc(=O)c2ccccc2o1 | 285.343 | 3.1031 | 59.31 | 3 | 21 | 1 | 3 | 0.942297 |
6ahs | 1.75 | 2,019 | 9YO | A | 301 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | Q91VE3 | Kallikrein-7 | CC1=[NH+][C@H](c2cn(S(=O)(=O)c3ccccc3Cl)c3ccc(C)cc23)CN1 | 388.9 | 1.98342 | 65.07 | 3 | 26 | 2 | 4 | 0.720737 |
6aix | 1.8 | 2,018 | A3P | A | 501 | kd | < | 30 | mM | -1.522879 | MOAD | Kd<30.0mM | O70348 | Decapping and exoribonuclease protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
6ajv | 1.45 | 2,019 | HCC | A | 202 | kd | = | 9.1 | uM | -5.040959 | MOAD | Kd=9.1uM | O60885 | Bromodomain-containing protein 4 | O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O | 256.257 | 2.6995 | 77.76 | 3 | 19 | 3 | 4 | 0.582503 |
6ajx | 1.887 | 2,019 | HCC | A | 201 | kd | = | 9.1 | uM | -5.040959 | MOAD | Kd=9.1uM | O60885 | Bromodomain-containing protein 4 | O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O | 256.257 | 2.6995 | 77.76 | 3 | 19 | 3 | 4 | 0.582503 |
6ajy | 1.6 | 2,019 | A0R | A | 201 | kd | = | 5.3 | uM | -5.275724 | MOAD | Kd=5.3uM | O60885 | Bromodomain-containing protein 4 | COc1ccccc1C=CC(=O)c1ccc(O)cc1O | 270.284 | 3.0025 | 66.76 | 4 | 20 | 2 | 4 | 0.661723 |
6ak5 | 1.7 | 2,019 | GTP | A | 503 | kd | = | 0.75 | uM | -6.124939 | MOAD | Kd=0.75uM | Q9NP87 | DNA-directed DNA/RNA polymerase mu | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
6ak6 | 1.75 | 2,019 | CTP | A | 503 | kd | = | 2.76 | uM | -5.559091 | MOAD | Kd=2.76uM | Q9NP87 | DNA-directed DNA/RNA polymerase mu | Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 | 479.124 | -4.74 | 281.74 | 8 | 29 | 3 | 17 | 0.294992 |
6akw | 2.2 | 2,019 | 8S3 | A | 602 | ic50 | = | 0.06 | uM | -7.221849 | MOAD | ic50=0.06uM | Q9C0B1 | Alpha-ketoglutarate-dependent dioxygenase FTO | Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)[O-])c(Cl)c1 | 376.219 | 4.37234 | 78.19 | 4 | 25 | 1 | 5 | 0.731572 |
6alb | 2.053 | 2,018 | BKJ | A | 1405 | ic50 | = | 1.2 | nM | -8.920819 | BindingDB | IC50=1.2nM,EC50=32nM | Q92793 | CREB-binding protein | CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1 | 456.55 | 3.7549 | 78.07 | 3 | 34 | 0 | 7 | 0.469183 |
6alc | 1.391 | 2,018 | BKD | B | 1201 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | Q92793 | CREB-binding protein | CC(=O)N1CCc2c(c(-c3cccc4[nH]ccc34)nn2CC2CC2)C1 | 334.423 | 3.346 | 53.92 | 3 | 25 | 1 | 3 | 0.798489 |
6ami | 1.97 | 2,018 | TRP | A | 401 | kd | = | 1,400 | uM | -2.853872 | MOAD | Kd=1400.0uM | Q8U093 | Tryptophan synthase beta chain 1 | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
6ami | 1.97 | 2,018 | TRP | B | 401 | kd | = | 1,400 | uM | -2.853872 | MOAD | Kd=1400.0uM | Q8U093 | Tryptophan synthase beta chain 1 | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
6ami | 1.97 | 2,018 | TRP | C | 401 | kd | = | 1,400 | uM | -2.853872 | MOAD | Kd=1400.0uM | Q8U093 | Tryptophan synthase beta chain 1 | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
6ami | 1.97 | 2,018 | TRP | D | 401 | kd | = | 1,400 | uM | -2.853872 | MOAD | Kd=1400.0uM | Q8U093 | Tryptophan synthase beta chain 1 | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
6an1 | 2.687 | 2,018 | BKY | A | 501 | ic50 | = | 1,144 | nM | -5.941574 | BindingDB | IC50=1144nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])c1ccc(COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1 | 383.379 | 3.0917 | 83.5 | 5 | 29 | 0 | 5 | 0.499386 |
6anl | 2.0 | 2,018 | T75 | A | 401 | ic50 | = | 240 | nM | -6.619789 | MOAD | ic50=240.0nM | Q16539 | Mitogen-activated protein kinase 14 | CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1 | 399.519 | 5.99522 | 54.88 | 5 | 29 | 1 | 4 | 0.448006 |
6aog | 3.2 | 2,018 | CP6 | A | 704 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q07422,Q07422 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 248.717 | 2.5238 | 77.82 | 2 | 17 | 2 | 4 | 0.856137 |
6aog | 3.2 | 2,018 | CP6 | B | 704 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q07422,Q07422 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 248.717 | 2.5238 | 77.82 | 2 | 17 | 2 | 4 | 0.856137 |
6aoh | 3.5 | 2,018 | BOD | A | 704 | ic50 | = | 1.6 | nM | -8.79588 | BindingDB | IC50=1.6nM | Q07422,Q07422 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | COc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1 | 378.44 | 1.4332 | 119.31 | 4 | 28 | 2 | 9 | 0.6945 |
6aoh | 3.5 | 2,018 | BOD | B | 704 | ic50 | = | 1.6 | nM | -8.79588 | BindingDB | IC50=1.6nM | Q07422,Q07422 | Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase | COc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1 | 378.44 | 1.4332 | 119.31 | 4 | 28 | 2 | 9 | 0.6945 |
6aol | 2.764 | 2,017 | VC1 | A | 401 | kd | = | 540 | nM | -6.267606 | BindingDB | IC50=540nM,Kd=540nM | P41148 | Endoplasmin | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1 | 414.86 | 5.0529 | 66.76 | 6 | 29 | 2 | 4 | 0.553563 |
6aom | 2.87 | 2,017 | VC5 | A | 409 | kd | = | 630 | nM | -6.200659 | BindingDB | Kd=630nM | P41148 | Endoplasmin | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccccc1 | 396.87 | 4.9138 | 66.76 | 6 | 28 | 2 | 4 | 0.580548 |
6aom | 2.87 | 2,017 | VC5 | B | 409 | kd | = | 630 | nM | -6.200659 | BindingDB | Kd=630nM | P41148 | Endoplasmin | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccccc1 | 396.87 | 4.9138 | 66.76 | 6 | 28 | 2 | 4 | 0.580548 |
6ap6 | 1.65 | 2,018 | TLF | A | 300 | kd | = | 4.3 | uM | -5.366532 | MOAD | Kd=4.3uM | J9U5U9 | Probable strigolactone esterase DAD2 | Cc1c(Cl)cccc1Nc1ccccc1C(=O)[O-] | 260.7 | 2.75552 | 52.16 | 3 | 18 | 1 | 3 | 0.923239 |
6ap6 | 1.65 | 2,018 | TLF | B | 300 | kd | = | 4.3 | uM | -5.366532 | MOAD | Kd=4.3uM | J9U5U9 | Probable strigolactone esterase DAD2 | Cc1c(Cl)cccc1Nc1ccccc1C(=O)[O-] | 260.7 | 2.75552 | 52.16 | 3 | 18 | 1 | 3 | 0.923239 |
6ap7 | 1.51 | 2,018 | BNY | A | 300 | kd | = | 4.6 | uM | -5.337242 | MOAD | Kd=4.6uM | J9U5U9 | Probable strigolactone esterase DAD2 | Cc1c(Nc2ccccc2C(=O)[O-])cccc1[N+](=O)[O-] | 271.252 | 2.01032 | 95.3 | 4 | 20 | 1 | 5 | 0.677482 |
6ap7 | 1.51 | 2,018 | BNY | B | 301 | kd | = | 4.6 | uM | -5.337242 | MOAD | Kd=4.6uM | J9U5U9 | Probable strigolactone esterase DAD2 | Cc1c(Nc2ccccc2C(=O)[O-])cccc1[N+](=O)[O-] | 271.252 | 2.01032 | 95.3 | 4 | 20 | 1 | 5 | 0.677482 |
6ap8 | 1.27 | 2,018 | BNY | A | 401 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | Q10QA5 | Strigolactone esterase D14 | Cc1c(Nc2ccccc2C(=O)[O-])cccc1[N+](=O)[O-] | 271.252 | 2.01032 | 95.3 | 4 | 20 | 1 | 5 | 0.677482 |
6ap8 | 1.27 | 2,018 | BNY | B | 401 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | Q10QA5 | Strigolactone esterase D14 | Cc1c(Nc2ccccc2C(=O)[O-])cccc1[N+](=O)[O-] | 271.252 | 2.01032 | 95.3 | 4 | 20 | 1 | 5 | 0.677482 |
6aps | 1.762 | 2,018 | SV2 | A | 301 | ki | = | 0.22 | uM | -6.657577 | MOAD | Ki=0.22uM | Q07010,Q07010 | 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 |
6aps | 1.762 | 2,018 | SV2 | B | 301 | ki | = | 0.22 | uM | -6.657577 | MOAD | Ki=0.22uM | Q07010,Q07010 | 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 |
6apt | 1.795 | 2,018 | 45T | A | 301 | ki | = | 0.89 | uM | -6.05061 | MOAD | Ki=0.89uM | Q07010 | Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2C[C@@H](COCCP(=O)([O-])[O-])OCCP(=O)([O-])[O-])c(=O)[nH]1 | 437.242 | -4.069 | 234.43 | 11 | 28 | 2 | 13 | 0.252192 |
6apt | 1.795 | 2,018 | 45T | B | 301 | ki | = | 0.89 | uM | -6.05061 | MOAD | Ki=0.89uM | Q07010 | Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2C[C@@H](COCCP(=O)([O-])[O-])OCCP(=O)([O-])[O-])c(=O)[nH]1 | 437.242 | -4.069 | 234.43 | 11 | 28 | 2 | 13 | 0.252192 |
6apv | 1.993 | 2,018 | 3L4 | A | 301 | ki | = | 0.11 | uM | -6.958607 | MOAD | Ki=0.11uM | Q07010,Q07010,Q07010 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2CCN(C=CP(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
6apv | 1.993 | 2,018 | 3L4 | B | 301 | ki | = | 0.11 | uM | -6.958607 | MOAD | Ki=0.11uM | Q07010,Q07010 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2CCN(C=CP(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
6apv | 1.993 | 2,018 | 3L4 | C | 301 | ki | = | 0.11 | uM | -6.958607 | MOAD | Ki=0.11uM | Q07010 | Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2CCN(C=CP(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
6apv | 1.993 | 2,018 | 3L4 | D | 301 | ki | = | 0.11 | uM | -6.958607 | MOAD | Ki=0.11uM | Q07010,Q07010 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2CCN(C=CP(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
6apz | 2.254 | 2,018 | BQ4 | A | 802 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | P9WK17 | Malate synthase G | O=C([O-])C(O)=CC(=O)c1cccc(O)c1 | 207.161 | -0.2333 | 97.66 | 3 | 15 | 2 | 5 | 0.404895 |
6aqs | 1.57 | 2,018 | IM5 | A | 302 | ki | = | 28 | nM | -7.552842 | MOAD | Ki=28.0nM | Q8I3X4 | Purine nucleoside phosphorylase | Nc1nc2c(C[N@@H+]3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | 280.308 | -2.7987 | 132.46 | 3 | 20 | 6 | 5 | 0.361286 |
6ar4 | 1.69 | 2,018 | BQA | A | 201 | ic50 | = | 0.573 | uM | -6.241845 | MOAD | ic50=0.573uM | Q9NRD5,Q9NRD5 | PRKCA-binding protein,PRKCA-binding protein | O=C([O-])[C@H](CC1CC1)NC(=O)[C@]1(c2ccc(Br)cc2)CC[N@H+](Cc2ccccc2C(F)(F)F)CC1 | 553.419 | 2.6194 | 73.67 | 8 | 35 | 2 | 3 | 0.52841 |
6ar4 | 1.69 | 2,018 | BQA | B | 201 | ic50 | = | 0.573 | uM | -6.241845 | MOAD | ic50=0.573uM | Q9NRD5,Q9NRD5 | PRKCA-binding protein,PRKCA-binding protein | O=C([O-])[C@H](CC1CC1)NC(=O)[C@]1(c2ccc(Br)cc2)CC[N@H+](Cc2ccccc2C(F)(F)F)CC1 | 553.419 | 2.6194 | 73.67 | 8 | 35 | 2 | 3 | 0.52841 |
6ar9 | 2.28 | 2,018 | 3L4 | A | 301 | ki | = | 6.54 | uM | -5.184422 | MOAD | Ki=6.54uM | Q38CA1,Q38CA1 | Hypoxanthine-guanine phosphoribosyltransferase, putative,Hypoxanthine-guanine phosphoribosyltransferase, putative | Nc1nc2c(ncn2CCN(C=CP(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
6ar9 | 2.28 | 2,018 | 3L4 | B | 301 | ki | = | 6.54 | uM | -5.184422 | MOAD | Ki=6.54uM | Q38CA1,Q38CA1 | Hypoxanthine-guanine phosphoribosyltransferase, putative,Hypoxanthine-guanine phosphoribosyltransferase, putative | Nc1nc2c(ncn2CCN(C=CP(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
6ar9 | 2.28 | 2,018 | 3L4 | C | 301 | ki | = | 6.54 | uM | -5.184422 | MOAD | Ki=6.54uM | Q38CA1,Q38CA1 | Hypoxanthine-guanine phosphoribosyltransferase, putative,Hypoxanthine-guanine phosphoribosyltransferase, putative | Nc1nc2c(ncn2CCN(C=CP(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
6ar9 | 2.28 | 2,018 | 3L4 | D | 301 | ki | = | 6.54 | uM | -5.184422 | MOAD | Ki=6.54uM | Q38CA1,Q38CA1 | Hypoxanthine-guanine phosphoribosyltransferase, putative,Hypoxanthine-guanine phosphoribosyltransferase, putative | Nc1nc2c(ncn2CCN(C=CP(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
6ar9 | 2.28 | 2,018 | 3L4 | E | 301 | ki | = | 6.54 | uM | -5.184422 | MOAD | Ki=6.54uM | Q38CA1,Q38CA1 | Hypoxanthine-guanine phosphoribosyltransferase, putative,Hypoxanthine-guanine phosphoribosyltransferase, putative | Nc1nc2c(ncn2CCN(C=CP(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
6ar9 | 2.28 | 2,018 | 3L4 | F | 301 | ki | = | 6.54 | uM | -5.184422 | MOAD | Ki=6.54uM | Q38CA1,Q38CA1 | Hypoxanthine-guanine phosphoribosyltransferase, putative,Hypoxanthine-guanine phosphoribosyltransferase, putative | Nc1nc2c(ncn2CCN(C=CP(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
6arj | 1.92 | 2,018 | BW4 | A | 502 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | C[NH2+]C[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c1 | 586.113 | 2.97876 | 130.66 | 8 | 41 | 2 | 9 | 0.409461 |
6arj | 1.92 | 2,018 | BW4 | B | 502 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | C[NH2+]C[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c1 | 586.113 | 2.97876 | 130.66 | 8 | 41 | 2 | 9 | 0.409461 |
6arj | 1.92 | 2,018 | BW4 | C | 502 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | C[NH2+]C[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c1 | 586.113 | 2.97876 | 130.66 | 8 | 41 | 2 | 9 | 0.409461 |
6arj | 1.92 | 2,018 | BW4 | D | 502 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | C[NH2+]C[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c1 | 586.113 | 2.97876 | 130.66 | 8 | 41 | 2 | 9 | 0.409461 |
6arv | 2.0 | 2,018 | BW7 | A | 502 | ic50 | = | 46 | nM | -7.337242 | MOAD | ic50=46.0nM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | CC(C)n1ncc2c(N3CCOCC3)cc(-c3cccc(OC[C@H](O)C[NH3+])c3)nc21 | 412.514 | 1.4974 | 100.28 | 7 | 30 | 2 | 7 | 0.609998 |
6arv | 2.0 | 2,018 | BW7 | B | 502 | ic50 | = | 46 | nM | -7.337242 | MOAD | ic50=46.0nM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | CC(C)n1ncc2c(N3CCOCC3)cc(-c3cccc(OC[C@H](O)C[NH3+])c3)nc21 | 412.514 | 1.4974 | 100.28 | 7 | 30 | 2 | 7 | 0.609998 |
6arv | 2.0 | 2,018 | BW7 | C | 502 | ic50 | = | 46 | nM | -7.337242 | MOAD | ic50=46.0nM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | CC(C)n1ncc2c(N3CCOCC3)cc(-c3cccc(OC[C@H](O)C[NH3+])c3)nc21 | 412.514 | 1.4974 | 100.28 | 7 | 30 | 2 | 7 | 0.609998 |
6arv | 2.0 | 2,018 | BW7 | D | 502 | ic50 | = | 46 | nM | -7.337242 | MOAD | ic50=46.0nM | Q86X55,Q86X55 | Histone-arginine methyltransferase CARM1,Histone-arginine methyltransferase CARM1 | CC(C)n1ncc2c(N3CCOCC3)cc(-c3cccc(OC[C@H](O)C[NH3+])c3)nc21 | 412.514 | 1.4974 | 100.28 | 7 | 30 | 2 | 7 | 0.609998 |
6as6 | 1.4 | 2,018 | BSV | A | 802 | ic50 | = | 15.2 | uM | -4.818156 | MOAD | ic50=15.2uM | P9WK17 | Malate synthase G | Cc1ccc(C2CC2)cc1C(=O)C=C(O)C(=O)[O-] | 245.254 | 1.24692 | 77.43 | 4 | 18 | 1 | 4 | 0.491655 |
6ash | 1.423 | 2,018 | 1XF | A | 301 | ic50 | = | 80,000 | nM | -4.09691 | BindingDB | IC50=80000nM | P43235 | Cathepsin K | NC(=O)SCC(=O)Nc1ccccc1C(=O)[O-] | 253.259 | -0.1995 | 112.32 | 4 | 17 | 2 | 5 | 0.771221 |
6asq | 2.35 | 2,018 | VC4 | A | 412 | kd | = | 180 | nM | -6.744727 | BindingDB | Kd=180nM | P41148 | Endoplasmin | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1cccnc1Cc1ccccc1 | 397.858 | 4.3088 | 79.65 | 6 | 28 | 2 | 5 | 0.605728 |
6asq | 2.35 | 2,018 | VC4 | B | 410 | kd | = | 180 | nM | -6.744727 | BindingDB | Kd=180nM | P41148 | Endoplasmin | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1cccnc1Cc1ccccc1 | 397.858 | 4.3088 | 79.65 | 6 | 28 | 2 | 5 | 0.605728 |
6asu | 2.316 | 2,018 | BVS | A | 802 | ic50 | = | 6.1 | uM | -5.21467 | MOAD | ic50=6.1uM | P9WK17 | Malate synthase G | Cc1ccc(C(=O)C=C(O)C(=O)[O-])cc1 | 205.189 | 0.36952 | 77.43 | 3 | 15 | 1 | 4 | 0.439028 |
6atb | 2.53 | 2,018 | BWA | A | 601 | ic50 | = | 3.1 | nM | -8.508638 | BindingDB | IC50=3.1nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1cccnc1)Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1 | 386.411 | 3.1995 | 91.4 | 5 | 29 | 2 | 4 | 0.658979 |
6atb | 2.53 | 2,018 | BWA | B | 601 | ic50 | = | 3.1 | nM | -8.508638 | BindingDB | IC50=3.1nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1cccnc1)Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1 | 386.411 | 3.1995 | 91.4 | 5 | 29 | 2 | 4 | 0.658979 |
6atb | 2.53 | 2,018 | BWA | C | 602 | ic50 | = | 3.1 | nM | -8.508638 | BindingDB | IC50=3.1nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1cccnc1)Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1 | 386.411 | 3.1995 | 91.4 | 5 | 29 | 2 | 4 | 0.658979 |
6atb | 2.53 | 2,018 | BWA | D | 602 | ic50 | = | 3.1 | nM | -8.508638 | BindingDB | IC50=3.1nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1cccnc1)Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1 | 386.411 | 3.1995 | 91.4 | 5 | 29 | 2 | 4 | 0.658979 |
6au3 | 1.8 | 2,017 | BWM | A | 501 | kd | = | 3,500,000 | nM | -2.455932 | BindingDB | Kd=3500000nM | Q15047 | Histone-lysine N-methyltransferase SETDB1 | CC(=O)NCc1ccccc1-n1c(C)nnc1C | 244.298 | 1.52024 | 59.81 | 3 | 18 | 1 | 4 | 0.890133 |
6au9 | 2.1 | 2,018 | BXS | A | 802 | ic50 | = | 1.1 | uM | -5.958607 | MOAD | ic50=1.1uM | P9WK17 | Malate synthase G | O=C([O-])C(O)=CC(=O)c1ccc2c(c1)OCCO2 | 249.198 | -0.1677 | 95.89 | 3 | 18 | 1 | 6 | 0.453708 |
6aul | 1.36 | 2,018 | BTN | A | 201 | 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 |
6aum | 2.95 | 2,018 | BXV | A | 603 | ki | = | 156 | nM | -6.806875 | BindingDB | Ki=156nM,IC50=0.400000nM | P34913 | Bifunctional epoxide hydrolase 2 | O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)[O-])cc2)CC1 | 437.394 | 3.4604 | 99.72 | 6 | 31 | 2 | 5 | 0.721175 |
6auq | 1.95 | 2,018 | BYJ | A | 803 | ki | = | 48 | nM | -7.318759 | MOAD | Ki=48.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]CCCc1cccc(CCc2cc(C)cc(N)n2)c1 | 284.427 | 1.88322 | 55.52 | 7 | 21 | 2 | 2 | 0.762846 |
6auq | 1.95 | 2,018 | BYJ | B | 803 | ki | = | 48 | nM | -7.318759 | MOAD | Ki=48.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]CCCc1cccc(CCc2cc(C)cc(N)n2)c1 | 284.427 | 1.88322 | 55.52 | 7 | 21 | 2 | 2 | 0.762846 |
6aur | 1.75 | 2,018 | W68 | A | 803 | ki | = | 41 | nM | -7.387216 | MOAD | Ki=41.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1 | 302.417 | 2.02232 | 55.52 | 7 | 22 | 2 | 2 | 0.76892 |
6aur | 1.75 | 2,018 | W68 | B | 803 | ki | = | 41 | nM | -7.387216 | MOAD | Ki=41.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1 | 302.417 | 2.02232 | 55.52 | 7 | 22 | 2 | 2 | 0.76892 |
6aus | 1.7 | 2,018 | BYV | A | 804 | ki | = | 252 | nM | -6.598599 | MOAD | Ki=252.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]CCCc1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1 | 309.437 | 1.7549 | 79.31 | 7 | 23 | 2 | 3 | 0.76484 |
6aus | 1.7 | 2,018 | BYV | B | 801 | ki | = | 252 | nM | -6.598599 | MOAD | Ki=252.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]CCCc1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1 | 309.437 | 1.7549 | 79.31 | 7 | 23 | 2 | 3 | 0.76484 |
6aut | 1.9 | 2,018 | W69 | A | 803 | ki | = | 26 | nM | -7.585027 | MOAD | Ki=26.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(F)cc(CCC[NH+](C)C)c2)c1 | 316.444 | 1.97362 | 43.35 | 7 | 23 | 2 | 2 | 0.820116 |
6aut | 1.9 | 2,018 | W69 | B | 803 | ki | = | 26 | nM | -7.585027 | MOAD | Ki=26.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(F)cc(CCC[NH+](C)C)c2)c1 | 316.444 | 1.97362 | 43.35 | 7 | 23 | 2 | 2 | 0.820116 |
6auu | 1.85 | 2,018 | BY7 | A | 803 | ki | = | 541 | nM | -6.266803 | MOAD | Ki=541.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)c1 | 366.451 | 2.85332 | 43.35 | 7 | 26 | 2 | 2 | 0.791403 |
6auu | 1.85 | 2,018 | BY7 | B | 803 | ki | = | 541 | nM | -6.266803 | MOAD | Ki=541.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)c1 | 366.451 | 2.85332 | 43.35 | 7 | 26 | 2 | 2 | 0.791403 |
6auv | 1.76 | 2,018 | W79 | A | 803 | ki | = | 47 | nM | -7.327902 | MOAD | Ki=47.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]Cc1cccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 333.459 | 2.51262 | 68.41 | 6 | 25 | 2 | 3 | 0.728165 |
6auv | 1.76 | 2,018 | W79 | B | 803 | ki | = | 47 | nM | -7.327902 | MOAD | Ki=47.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]Cc1cccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 333.459 | 2.51262 | 68.41 | 6 | 25 | 2 | 3 | 0.728165 |
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