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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4eyj | 2.102 | 2,012 | N61 | A | 401 | ic50 | = | 619.5 | nM | -6.207959 | BindingDB | IC50=619.5nM | O15264 | Mitogen-activated protein kinase 13 | Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1 | 365.437 | 4.5489 | 81.07 | 4 | 27 | 2 | 5 | 0.710644 |
4eym | 2.353 | 2,012 | 0RX | A | 401 | ic50 | = | 14,884 | nM | -4.82728 | BindingDB | IC50=14884nM | O15264 | Mitogen-activated protein kinase 13 | O=C(Nc1ccc(Oc2ccncc2)cc1)c1ccnc(N2CCOCC2)c1 | 376.416 | 3.3578 | 76.58 | 5 | 28 | 1 | 6 | 0.735847 |
4eyr | 1.8 | 2,013 | RIT | B | 301 | ic50 | = | 237 | nM | -6.625252 | MOAD | ic50=237.0nM | Q000H7,Q000H7 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 | 720.962 | 5.9052 | 145.78 | 17 | 50 | 4 | 9 | 0.10624 |
4ez5 | 2.7 | 2,013 | 0RS | A | 900 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | Q00534 | Cyclin-dependent kinase 6 | C[NH+](C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1 | 478.58 | 2.9124 | 92.1 | 5 | 36 | 2 | 6 | 0.377608 |
4ez7 | 2.49 | 2,012 | 2AN | A | 303 | kd | = | 37,000 | nM | -4.431798 | BindingDB | Kd=37000nM,IC50=91000nM | P24941 | Cyclin-dependent kinase 2 | O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12 | 298.343 | 3.4875 | 69.23 | 3 | 21 | 1 | 4 | 0.751458 |
4ez7 | 2.49 | 2,012 | 2AN | A | 302 | kd | = | 37,000 | nM | -4.431798 | BindingDB | Kd=37000nM,IC50=91000nM | P24941 | Cyclin-dependent kinase 2 | O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12 | 298.343 | 3.4875 | 69.23 | 3 | 21 | 1 | 4 | 0.751458 |
4ezj | 2.67 | 2,013 | 0SC | A | 1201 | ic50 | = | 1,585 | nM | -5.799971 | BindingDB | IC50=1585nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | CC(C)(O)[C@H]1CC[N@H+](Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1 | 505.618 | 2.7146 | 91.6 | 5 | 37 | 3 | 6 | 0.386475 |
4f08 | 2.82 | 2,012 | 1RS | A | 1201 | ki | = | 250 | nM | -6.60206 | BindingDB | Ki=250nM,EC50=>8800nM | O60674 | Tyrosine-protein kinase JAK2 | c1cc2c(ncc3ncn(C4CC[NH2+]CC4)c32)[nH]1 | 242.306 | 0.8109 | 63.11 | 1 | 18 | 2 | 3 | 0.66306 |
4f08 | 2.82 | 2,012 | 1RS | B | 1201 | ki | = | 250 | nM | -6.60206 | BindingDB | Ki=250nM,EC50=>8800nM | O60674 | Tyrosine-protein kinase JAK2 | c1cc2c(ncc3ncn(C4CC[NH2+]CC4)c32)[nH]1 | 242.306 | 0.8109 | 63.11 | 1 | 18 | 2 | 3 | 0.66306 |
4f09 | 2.4 | 2,012 | JAK | A | 1201 | ki | = | 200 | nM | -6.69897 | MOAD | Ki=200.0nM | O60674 | Tyrosine-protein kinase JAK2 | Cc1nc2cnc3[nH]ccc3c2n1C1CC[NH2+]CC1 | 256.333 | 1.11932 | 63.11 | 1 | 19 | 2 | 3 | 0.685055 |
4f1l | 1.9 | 2,012 | 0RY | A | 1801 | kd | = | 7,600 | nM | -5.119186 | BindingDB | IC50=>20000nM,Kd=7600nM | Q460N5,Q460N5,Q460N5,Q460N5 | Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14 | NC(=O)c1cccc(NC(=O)/C=C\C(=O)[O-])c1 | 233.203 | -0.9699 | 112.32 | 4 | 17 | 2 | 4 | 0.651184 |
4f1l | 1.9 | 2,012 | 0RY | B | 1801 | kd | = | 7,600 | nM | -5.119186 | BindingDB | IC50=>20000nM,Kd=7600nM | Q460N5,Q460N5,Q460N5,Q460N5 | Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14 | NC(=O)c1cccc(NC(=O)/C=C\C(=O)[O-])c1 | 233.203 | -0.9699 | 112.32 | 4 | 17 | 2 | 4 | 0.651184 |
4f1l | 1.9 | 2,012 | 0RY | C | 1801 | kd | = | 7,600 | nM | -5.119186 | BindingDB | IC50=>20000nM,Kd=7600nM | Q460N5,Q460N5,Q460N5,Q460N5 | Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14 | NC(=O)c1cccc(NC(=O)/C=C\C(=O)[O-])c1 | 233.203 | -0.9699 | 112.32 | 4 | 17 | 2 | 4 | 0.651184 |
4f1l | 1.9 | 2,012 | 0RY | D | 1801 | kd | = | 7,600 | nM | -5.119186 | BindingDB | IC50=>20000nM,Kd=7600nM | Q460N5,Q460N5,Q460N5,Q460N5 | Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14 | NC(=O)c1cccc(NC(=O)/C=C\C(=O)[O-])c1 | 233.203 | -0.9699 | 112.32 | 4 | 17 | 2 | 4 | 0.651184 |
4f1q | 2.8 | 2,012 | 0RZ | A | 1801 | kd | = | 11,200 | nM | -4.950782 | BindingDB | IC50=>20000nM,Kd=11200nM | Q460N5,Q460N5 | Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14 | NC(=O)c1cccc(NC(=O)/C=C/C(=O)[O-])c1 | 233.203 | -0.9699 | 112.32 | 4 | 17 | 2 | 4 | 0.651184 |
4f1q | 2.8 | 2,012 | 0RZ | B | 1802 | kd | = | 11,200 | nM | -4.950782 | BindingDB | IC50=>20000nM,Kd=11200nM | Q460N5,Q460N5 | Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14 | NC(=O)c1cccc(NC(=O)/C=C/C(=O)[O-])c1 | 233.203 | -0.9699 | 112.32 | 4 | 17 | 2 | 4 | 0.651184 |
4f1y | 1.79 | 2,012 | CNI | A | 401 | kd | = | 0.96 | uM | -6.017729 | MOAD | Kd=0.96uM | P19492 | Glutamate receptor 3 | N#Cc1cc2c(cc1[N+](=O)[O-])=NC(=O)C(=O)N=2 | 230.139 | -1.22752 | 125.79 | 1 | 17 | 0 | 5 | 0.338928 |
4f1y | 1.79 | 2,012 | CNI | C | 401 | kd | = | 0.96 | uM | -6.017729 | MOAD | Kd=0.96uM | P19492 | Glutamate receptor 3 | N#Cc1cc2c(cc1[N+](=O)[O-])=NC(=O)C(=O)N=2 | 230.139 | -1.22752 | 125.79 | 1 | 17 | 0 | 5 | 0.338928 |
4f22 | 2.06 | 2,012 | KAI | A | 301 | ki | = | 30.26 | uM | -4.519131 | MOAD | Ki=30.26uM | P19492 | Glutamate receptor 3 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
4f29 | 1.749 | 2,012 | QUS | A | 301 | ki | = | 0.168 | uM | -6.774691 | MOAD | Ki=0.168uM | P19492 | Glutamate receptor 3 | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 189.127 | -4.51 | 135.77 | 3 | 13 | 2 | 6 | 0.493327 |
4f2o | 1.912 | 2,012 | QUS | A | 301 | ki | = | 0.042 | uM | -7.376751 | MOAD | Ki=0.042uM | P19492 | Glutamate receptor 3 | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 189.127 | -4.51 | 135.77 | 3 | 13 | 2 | 6 | 0.493327 |
4f2p | 1.64 | 2,013 | 2EL | A | 301 | ki | = | 5 | pM | -11.30103 | MOAD | Ki=5.0pM | E8NLP5,E8NLP5 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | Nc1ncnc2c(C[N@@H+]3C[C@H](CSCCOCCO)[C@@H](O)C3)c[nH]c12 | 368.483 | -1.3422 | 121.72 | 9 | 25 | 5 | 7 | 0.347276 |
4f2p | 1.64 | 2,013 | 2EL | B | 301 | ki | = | 5 | pM | -11.30103 | MOAD | Ki=5.0pM | E8NLP5,E8NLP5 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | Nc1ncnc2c(C[N@@H+]3C[C@H](CSCCOCCO)[C@@H](O)C3)c[nH]c12 | 368.483 | -1.3422 | 121.72 | 9 | 25 | 5 | 7 | 0.347276 |
4f2q | 2.202 | 2,012 | QUS | A | 301 | ki | = | 0.042 | uM | -7.376751 | MOAD | Ki=0.042uM | P19492 | Glutamate receptor 3 | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 189.127 | -4.51 | 135.77 | 3 | 13 | 2 | 6 | 0.493327 |
4f2w | 2.0 | 2,013 | TDI | A | 301 | ki | = | 5 | pM | -11.30103 | MOAD | Ki=5.0pM | E8NLP5,E8NLP5 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | CSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 294.404 | -0.7213 | 92.26 | 4 | 20 | 4 | 5 | 0.59713 |
4f2w | 2.0 | 2,013 | TDI | B | 301 | ki | = | 5 | pM | -11.30103 | MOAD | Ki=5.0pM | E8NLP5,E8NLP5 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | CSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 294.404 | -0.7213 | 92.26 | 4 | 20 | 4 | 5 | 0.59713 |
4f31 | 2.286 | 2,012 | KAI | B | 301 | ki | = | 2.08 | uM | -5.681937 | MOAD | Ki=2.08uM | P19492 | Glutamate receptor 3 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
4f31 | 2.286 | 2,012 | KAI | D | 301 | ki | = | 2.08 | uM | -5.681937 | MOAD | Ki=2.08uM | P19492 | Glutamate receptor 3 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
4f39 | 1.834 | 2,012 | KAI | A | 301 | ki | = | 3.44 | uM | -5.463442 | MOAD | Ki=3.44uM | P19492 | Glutamate receptor 3 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
4f3b | 1.818 | 2,012 | GLU | A | 301 | ki | = | 1.271 | uM | -5.895854 | MOAD | Ki=1.271uM | P19492 | Glutamate receptor 3 | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
4f3c | 1.93 | 2,013 | BIG | A | 301 | ki | = | 1.5 | pM | -11.823909 | MOAD | Ki=1.5pM | E8NLP5,E8NLP5 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 336.485 | 0.449 | 92.26 | 7 | 23 | 4 | 5 | 0.551106 |
4f3c | 1.93 | 2,013 | BIG | B | 301 | ki | = | 1.5 | pM | -11.823909 | MOAD | Ki=1.5pM | E8NLP5,E8NLP5 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 336.485 | 0.449 | 92.26 | 7 | 23 | 4 | 5 | 0.551106 |
4f3g | 2.064 | 2,012 | KAI | A | 301 | ki | = | 3.44 | uM | -5.463442 | MOAD | Ki=3.44uM | P19492 | Glutamate receptor 3 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
4f3i | 1.4 | 2,012 | 0S6 | A | 203 | kd | = | 36.1 | nM | -7.442493 | MOAD | Kd=36.1nM | O60885 | Bromodomain-containing protein 4 | COC(=O)C[C@@H]1[NH+]=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 | 415.926 | 2.44326 | 70.98 | 3 | 28 | 1 | 6 | 0.666832 |
4f3k | 1.85 | 2,013 | HCE | A | 301 | ki | = | 69 | pM | -10.161151 | MOAD | Ki=69.0pM | E8NLP5,E8NLP5 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | Nc1ncnc2c(C[N@@H+]3C[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)C3)c[nH]c12 | 381.482 | -3.6006 | 160.03 | 8 | 26 | 5 | 7 | 0.295264 |
4f3k | 1.85 | 2,013 | HCE | B | 301 | ki | = | 69 | pM | -10.161151 | MOAD | Ki=69.0pM | E8NLP5,E8NLP5 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | Nc1ncnc2c(C[N@@H+]3C[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)C3)c[nH]c12 | 381.482 | -3.6006 | 160.03 | 8 | 26 | 5 | 7 | 0.295264 |
4f4p | 2.37 | 2,012 | 0SB | A | 701 | ic50 | = | 0.6 | nM | -9.221849 | MOAD | ic50=0.6nM | P43405 | Tyrosine-protein kinase SYK | FC(F)(F)c1ccnc(Nc2cccc(-c3cccc(N4CC[NH2+]CC4)c3)n2)c1 | 400.428 | 3.2894 | 57.66 | 4 | 29 | 2 | 4 | 0.705796 |
4f5d | 3.0 | 2,012 | C2E | A | 401 | kd | = | 1,210 | nM | -5.917215 | BindingDB | EC50=4500nM,Kd=1210nM | Q86WV6,Q86WV6 | Transmembrane protein 173,Transmembrane protein 173 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
4f5p | 1.85 | 2,012 | F2A | A | 404 | ki | = | 5,000 | nM | -5.30103 | BindingDB | Ki=5000nM | P06746 | DNA polymerase beta | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])C[P@](=O)([O-])OP(=O)([O-])[O-])O1 | 485.179 | -3.0169 | 260.99 | 8 | 30 | 2 | 16 | 0.352512 |
4f5y | 2.396 | 2,012 | C2E | A | 402 | kd | = | 3.7 | uM | -5.431798 | BioLiP | Kd=3.7uM (22728660) | Q86WV6,Q86WV6 | Transmembrane protein 173,Transmembrane protein 173 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
4f63 | 2.55 | 2,012 | 0S7 | A | 801 | ic50 | = | 501.19 | nM | -6.299998 | BindingDB | IC50=501.19nM | P11362 | Fibroblast growth factor receptor 1 | Cc1cc(Nc2nc(NCCc3cccnc3)ncc2Br)[nH]n1 | 374.246 | 3.06382 | 91.41 | 6 | 23 | 3 | 6 | 0.614392 |
4f63 | 2.55 | 2,012 | 0S7 | B | 801 | ic50 | = | 501.19 | nM | -6.299998 | BindingDB | IC50=501.19nM | P11362 | Fibroblast growth factor receptor 1 | Cc1cc(Nc2nc(NCCc3cccnc3)ncc2Br)[nH]n1 | 374.246 | 3.06382 | 91.41 | 6 | 23 | 3 | 6 | 0.614392 |
4f64 | 2.05 | 2,012 | 0S8 | A | 801 | ic50 | = | 63 | nM | -7.200659 | MOAD | ic50=63.0nM | P11362 | Fibroblast growth factor receptor 1 | COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)[nH]n1 | 422.287 | 3.19332 | 113.78 | 9 | 26 | 3 | 8 | 0.450836 |
4f64 | 2.05 | 2,012 | 0S8 | B | 801 | ic50 | = | 63 | nM | -7.200659 | MOAD | ic50=63.0nM | P11362 | Fibroblast growth factor receptor 1 | COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)[nH]n1 | 422.287 | 3.19332 | 113.78 | 9 | 26 | 3 | 8 | 0.450836 |
4f65 | 2.26 | 2,012 | 0S9 | A | 808 | ic50 | = | 2.5 | nM | -8.60206 | MOAD | ic50=2.5nM | P11362 | Fibroblast growth factor receptor 1 | Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)n[nH]3)n2)on1 | 454.332 | 4.39952 | 104.55 | 8 | 29 | 3 | 7 | 0.362573 |
4f65 | 2.26 | 2,012 | 0S9 | B | 808 | ic50 | = | 2.5 | nM | -8.60206 | MOAD | ic50=2.5nM | P11362 | Fibroblast growth factor receptor 1 | Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)n[nH]3)n2)on1 | 454.332 | 4.39952 | 104.55 | 8 | 29 | 3 | 7 | 0.362573 |
4f6v | 2.3 | 2,012 | ZYM | A | 301 | ic50 | = | 24 | uM | -4.619789 | MOAD | ic50=24.0uM | A9JQL9 | Dehydrosqualene synthase | O=C(CC(=O)C(=O)[O-])NCCCc1cccc(Oc2ccccc2)c1 | 340.355 | 1.2368 | 95.53 | 9 | 25 | 1 | 5 | 0.420825 |
4f6x | 1.98 | 2,012 | ZYL | A | 301 | ic50 | = | 45.3 | uM | -4.343902 | MOAD | ic50=45.3uM | A9JQL9 | Dehydrosqualene synthase | CCCCCCOc1cccc(Cn2ccc(O)c(C(=O)[O-])c2=O)c1 | 344.387 | 1.9248 | 91.59 | 9 | 25 | 1 | 6 | 0.701857 |
4f7v | 1.73 | 2,012 | J1D | A | 201 | kd | = | 4.16 | uM | -5.380907 | MOAD | Kd=4.16uM | P26281 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase | CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 634.636 | -3.6828 | 307.81 | 9 | 44 | 8 | 17 | 0.11234 |
4f8l | 1.5 | 2,013 | GAL | A | 201 | ic50 | ~ | 40 | mM | -1.39794 | MOAD | ic50~40.0mM | P31522 | pH 6 antigen | 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 |
4f8n | 2.501 | 2,013 | GAL | A | 204 | ic50 | ~ | 40 | mM | -1.39794 | MOAD | ic50~40.0mM | P31522 | pH 6 antigen | 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 |
4f8p | 2.05 | 2,013 | GAL | A | 201 | ic50 | ~ | 40 | mM | -1.39794 | MOAD | ic50~40.0mM | P31522 | pH 6 antigen | 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 |
4f8p | 2.05 | 2,013 | GAL | B | 201 | ic50 | ~ | 40 | mM | -1.39794 | MOAD | ic50~40.0mM | P31522 | pH 6 antigen | 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 |
4f9b | 2.5 | 2,012 | 0SY | A | 601 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10nM | O00311 | Cell division cycle 7-related protein kinase | O=C1NCCc2[nH]c(-c3ccncc3)cc21 | 213.24 | 1.3626 | 57.78 | 1 | 16 | 2 | 2 | 0.751108 |
4f9b | 2.5 | 2,012 | 0SY | C | 601 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10nM | O00311 | Cell division cycle 7-related protein kinase | O=C1NCCc2[nH]c(-c3ccncc3)cc21 | 213.24 | 1.3626 | 57.78 | 1 | 16 | 2 | 2 | 0.751108 |
4f9c | 2.08 | 2,012 | 0SX | A | 601 | ic50 | = | 3.4 | nM | -8.468521 | BindingDB | IC50=3.4nM | O00311 | Cell division cycle 7-related protein kinase | O=c1[nH]c([C@@H]2CCC[NH2+]2)nc2c1oc1ccc(Cl)cc12 | 290.73 | 1.721 | 75.5 | 1 | 20 | 2 | 3 | 0.716389 |
4f9g | 2.95 | 2,012 | C2E | A | 401 | kd | = | 1,210 | nM | -5.917215 | BindingDB | EC50=4500nM,Kd=1210nM | Q86WV6,Q86WV6 | Transmembrane protein 173,Transmembrane protein 173 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
4f9u | 1.8 | 2,012 | PBD | A | 402 | ki | = | 3,139 | nM | -5.503209 | MOAD | Ki=3139.0nM | Q9VRQ9 | CG32412 | COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC | 320.418 | 2.277 | 60.34 | 7 | 22 | 2 | 5 | 0.602789 |
4f9u | 1.8 | 2,012 | PBD | B | 402 | ki | = | 3,139 | nM | -5.503209 | MOAD | Ki=3139.0nM | Q9VRQ9 | CG32412 | COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC | 320.418 | 2.277 | 60.34 | 7 | 22 | 2 | 5 | 0.602789 |
4f9w | 2.0 | 2,013 | LM4 | A | 403 | ki | = | 114 | nM | -6.943095 | MOAD | Ki=114.0nM | Q16539 | Mitogen-activated protein kinase 14 | CN(C)c1cc(-c2ccncc2)c(-c2ccc3ccccc3c2)nn1 | 326.403 | 4.4248 | 41.91 | 3 | 25 | 0 | 4 | 0.55856 |
4f9y | 1.85 | 2,013 | LM3 | A | 403 | ki | = | 184 | nM | -6.735182 | MOAD | Ki=184.0nM | Q16539 | Mitogen-activated protein kinase 14 | CN(C)c1cc(-c2ccncc2)c(-c2cccc3ccccc23)nn1 | 326.403 | 4.4248 | 41.91 | 3 | 25 | 0 | 4 | 0.55856 |
4fa2 | 2.0 | 2,013 | GG5 | A | 401 | ki | = | 600 | nM | -6.221849 | BindingDB | Ki=600nM,IC50=67nM | Q16539 | Mitogen-activated protein kinase 14 | Fc1ccc(-c2n[nH]cc2-c2ccncc2)cc1 | 239.253 | 3.2778 | 41.57 | 2 | 18 | 1 | 2 | 0.745211 |
4fa2 | 2.0 | 2,013 | SB0 | A | 402 | ic50 | = | 44 | nM | -7.356547 | BindingDB | IC50=44nM | Q16539 | Mitogen-activated protein kinase 14 | COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1 | 368.412 | 3.6308 | 73.06 | 4 | 27 | 1 | 6 | 0.761231 |
4fa3 | 2.2 | 2,012 | 0SL | A | 402 | ic50 | = | 0.032 | uM | -7.49485 | MOAD | ic50=0.032uM | P42330 | Aldo-keto reductase family 1 member C3 | O=C([O-])[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 | 318.374 | 0.9904 | 77.51 | 3 | 22 | 0 | 4 | 0.845372 |
4fal | 2.0 | 2,012 | 0T0 | A | 402 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | P42330 | Aldo-keto reductase family 1 member C3 | CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 | 330.409 | 1.7932 | 66.48 | 3 | 23 | 1 | 3 | 0.932961 |
4fam | 2.0 | 2,012 | 0SZ | A | 402 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | P42330 | Aldo-keto reductase family 1 member C3 | O=C([O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 | 316.358 | 0.7971 | 77.51 | 3 | 22 | 0 | 4 | 0.838876 |
4fam | 2.0 | 2,012 | 0SZ | B | 702 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | P42330 | Aldo-keto reductase family 1 member C3 | O=C([O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 | 316.358 | 0.7971 | 77.51 | 3 | 22 | 0 | 4 | 0.838876 |
4fbp | 2.5 | 1,992 | AMP | A | 338 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636,P00636 | FRUCTOSE 1,6-BISPHOSPHATASE,FRUCTOSE 1,6-BISPHOSPHATASE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
4fbp | 2.5 | 1,992 | AMP | B | 338 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636,P00636 | FRUCTOSE 1,6-BISPHOSPHATASE,FRUCTOSE 1,6-BISPHOSPHATASE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
4fbp | 2.5 | 1,992 | AMP | C | 338 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636,P00636 | FRUCTOSE 1,6-BISPHOSPHATASE,FRUCTOSE 1,6-BISPHOSPHATASE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
4fbp | 2.5 | 1,992 | AMP | D | 338 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636,P00636 | FRUCTOSE 1,6-BISPHOSPHATASE,FRUCTOSE 1,6-BISPHOSPHATASE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
4fc0 | 2.95 | 2,014 | 0T2 | A | 901 | ic50 | = | 69 | nM | -7.161151 | BindingDB | IC50=69nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1 | 579.057 | 6.53348 | 120.24 | 8 | 40 | 2 | 8 | 0.243614 |
4fc0 | 2.95 | 2,014 | 0T2 | B | 901 | ic50 | = | 69 | nM | -7.161151 | BindingDB | IC50=69nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1 | 579.057 | 6.53348 | 120.24 | 8 | 40 | 2 | 8 | 0.243614 |
4fcb | 2.1 | 2,012 | 0T7 | A | 803 | ic50 | = | 2.9 | nM | -8.537602 | MOAD | ic50=2.9nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CCCc1nc(C)c2c(C)nc3cc(OCc4ccc5ccccc5n4)ccc3n12 | 396.494 | 5.57904 | 52.31 | 5 | 30 | 0 | 5 | 0.389143 |
4fcb | 2.1 | 2,012 | 0T7 | B | 803 | ic50 | = | 2.9 | nM | -8.537602 | MOAD | ic50=2.9nM | Q9Y233,Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CCCc1nc(C)c2c(C)nc3cc(OCc4ccc5ccccc5n4)ccc3n12 | 396.494 | 5.57904 | 52.31 | 5 | 30 | 0 | 5 | 0.389143 |
4fcd | 2.02 | 2,012 | 0T6 | A | 803 | ic50 | = | 0.28 | nM | -9.552842 | MOAD | ic50=0.28nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4Cl)n3c2c1 | 354.797 | 3.92352 | 61.54 | 3 | 25 | 0 | 6 | 0.557644 |
4fcd | 2.02 | 2,012 | 0T6 | B | 803 | ic50 | = | 0.28 | nM | -9.552842 | MOAD | ic50=0.28nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4Cl)n3c2c1 | 354.797 | 3.92352 | 61.54 | 3 | 25 | 0 | 6 | 0.557644 |
4fco | 1.76 | 2,013 | 0U4 | A | 504 | ic50 | = | 567 | nM | -6.246417 | BindingDB | IC50=567nM | P56817 | Beta-secretase 1 | C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]CC[C@H]2CC[N@H+](Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 | 741.999 | 2.724 | 136.86 | 17 | 53 | 5 | 5 | 0.106194 |
4fcq | 2.151 | 2,012 | 2N6 | A | 301 | kd | = | 0.156 | uM | -6.806875 | MOAD | Kd=0.156uM | P07900 | Heat shock protein HSP 90-alpha | CSc1nc(-c2ccc(C)cc2C)c2c(C#N)c[nH]c2n1 | 294.383 | 3.83532 | 65.36 | 2 | 21 | 1 | 4 | 0.575896 |
4fcr | 1.698 | 2,012 | 0TM | A | 301 | kd | = | 0.4 | nM | -9.39794 | MOAD | Kd=0.4nM | P07900 | Heat shock protein HSP 90-alpha | COc1cc(Cl)c(-c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23)cc1OC | 431.905 | 3.34748 | 104.13 | 6 | 29 | 1 | 7 | 0.470993 |
4fe6 | 2.0 | 2,012 | 0TQ | A | 200 | ki | < | 0.1 | nM | -10 | MOAD | Ki<0.1nM | P03367 | HIV protease | CN/C(C)=C1\C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)cc21 | 642.775 | 2.6956 | 155.53 | 12 | 45 | 4 | 9 | 0.255899 |
4feq | 2.2 | 2,013 | 0T8 | A | 901 | ic50 | = | 1.1 | uM | -5.958607 | MOAD | ic50=1.1uM | P55144 | Tyrosine-protein kinase receptor TYRO3 | O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccncc2)nc1NC1CCCC1 | 451.575 | 2.623 | 112.14 | 11 | 33 | 3 | 7 | 0.450317 |
4ff8 | 2.4 | 2,013 | 14S | A | 901 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | P55144 | Tyrosine-protein kinase receptor TYRO3 | COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1 | 466.586 | 3.1941 | 108.48 | 11 | 34 | 3 | 7 | 0.43653 |
4ffs | 1.9 | 2,012 | BIG | A | 301 | kd | = | 36 | pM | -10.443697 | MOAD | Kd=36.0pM | Q9ZMY2 | MTA/SAH nucleosidase | CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 336.485 | 0.449 | 92.26 | 7 | 23 | 4 | 5 | 0.551106 |
4ffw | 2.9 | 2,012 | 715 | A | 801 | ic50 | = | 26.01 | nM | -7.58486 | BindingDB | IC50=26.01nM | P14740 | Dipeptidyl peptidase 4 | [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F | 408.326 | 1.2997 | 78.66 | 4 | 28 | 1 | 4 | 0.612079 |
4ffw | 2.9 | 2,012 | 715 | B | 801 | ic50 | = | 26.01 | nM | -7.58486 | BindingDB | IC50=26.01nM | P14740 | Dipeptidyl peptidase 4 | [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F | 408.326 | 1.2997 | 78.66 | 4 | 28 | 1 | 4 | 0.612079 |
4fgg | 2.3 | 2,013 | 0U5 | A | 200 | ki | = | 4.1 | nM | -8.387216 | MOAD | Ki=4.1nM | P0A017 | Dihydrofolate reductase | CCCc1nc(N)nc(N)c1Cc1cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2C=C(C)C)c(OC)c(OC)c1 | 540.668 | 5.0983 | 128.95 | 9 | 40 | 2 | 8 | 0.285364 |
4fgh | 2.5 | 2,013 | 0U6 | A | 202 | ki | = | 2.9 | nM | -8.537602 | MOAD | Ki=2.9nM | P0A017 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1Cc1cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2C=C(C)C)c(OC)c(OC)c1 | 526.641 | 4.7082 | 128.95 | 8 | 39 | 2 | 8 | 0.321232 |
4fgk | 1.401 | 2,013 | 0TX | A | 302 | ic50 | = | 1,500 | nM | -5.823909 | BindingDB | IC50=1500nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12 | 320.888 | 3.3935 | 29.36 | 8 | 22 | 2 | 2 | 0.780429 |
4fgk | 1.401 | 2,013 | 0TX | A | 304 | ic50 | = | 1,500 | nM | -5.823909 | BindingDB | IC50=1500nM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12 | 320.888 | 3.3935 | 29.36 | 8 | 22 | 2 | 2 | 0.780429 |
4fgz | 1.994 | 2,012 | CQA | A | 302 | ic50 | = | 1,350 | uM | -2.869666 | MOAD | ic50=1350.0uM | Q8IDQ9 | Phosphoethanolamine N-methyltransferase | CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | 356.877 | 3.7621 | 49.59 | 6 | 25 | 3 | 3 | 0.589273 |
4fgz | 1.994 | 2,012 | CQA | A | 301 | ic50 | = | 1,350 | uM | -2.869666 | MOAD | ic50=1350.0uM | Q8IDQ9 | Phosphoethanolamine N-methyltransferase | CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | 356.877 | 3.7621 | 49.59 | 6 | 25 | 3 | 3 | 0.589273 |
4fgz | 1.994 | 2,012 | CQA | B | 301 | ic50 | = | 1,350 | uM | -2.869666 | MOAD | ic50=1350.0uM | Q8IDQ9 | Phosphoethanolamine N-methyltransferase | CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | 356.877 | 3.7621 | 49.59 | 6 | 25 | 3 | 3 | 0.589273 |
4fgz | 1.994 | 2,012 | CQA | B | 302 | ic50 | = | 1,350 | uM | -2.869666 | MOAD | ic50=1350.0uM | Q8IDQ9,Q8IDQ9 | Phosphoethanolamine N-methyltransferase,Phosphoethanolamine N-methyltransferase | CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | 356.877 | 3.7621 | 49.59 | 6 | 25 | 3 | 3 | 0.589273 |
4fh2 | 1.44 | 2,012 | 0RN | A | 303 | ki | = | 1,500 | nM | -5.823909 | BindingDB | Ki=1.5e+3nM,IC50=3.4e+3nM | P0AD64 | Beta-lactamase SHV-1 | CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O | 232.237 | -2.1297 | 94.58 | 1 | 15 | 0 | 5 | 0.481204 |
4fhh | 2.33 | 2,012 | 0U3 | A | 501 | ic50 | = | 35 | nM | -7.455932 | MOAD | ic50=35.0nM | Q9PTN2 | Vitamin D3 receptor A | CCC(CC)(c1ccc(OCC(=O)NO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 | 457.611 | 5.07954 | 88.02 | 10 | 33 | 3 | 5 | 0.342049 |
4fhi | 2.4 | 2,012 | 0S4 | A | 501 | ic50 | = | 100 | nM | -7 | MOAD | ic50=100.0nM | Q9PTN2 | Vitamin Nuclear Receptor | CCC(CC)(c1ccc(OCC(=O)NO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 | 457.611 | 5.07954 | 88.02 | 10 | 33 | 3 | 5 | 0.342049 |
4fht | 2.15 | 2,013 | DHB | A | 201 | kd | = | 0.67 | uM | -6.173925 | MOAD | Kd=0.67uM | Q9XAM6,Q9XAM6 | PcaV transcriptional regulator,PcaV transcriptional regulator | O=C([O-])c1ccc(O)c(O)c1 | 153.113 | -0.5387 | 80.59 | 1 | 11 | 2 | 4 | 0.53079 |
4fht | 2.15 | 2,013 | DHB | B | 201 | kd | = | 0.67 | uM | -6.173925 | MOAD | Kd=0.67uM | Q9XAM6,Q9XAM6 | PcaV transcriptional regulator,PcaV transcriptional regulator | O=C([O-])c1ccc(O)c(O)c1 | 153.113 | -0.5387 | 80.59 | 1 | 11 | 2 | 4 | 0.53079 |
4fia | 2.1 | 2,013 | 0U9 | A | 601 | kd | = | 2.9 | uM | -5.537602 | MOAD | Kd=2.9uM | Q9Y6A2 | Cholesterol 24-hydroxylase | C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | 430.379 | 2.87958 | 107.26 | 5 | 29 | 2 | 5 | 0.560412 |
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