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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3gn2 | 1.6 | 2,009 | AX8 | A | 270 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | O76290,O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 | 292.169 | 3.9736 | 43.84 | 2 | 19 | 1 | 3 | 0.77622 |
3gn2 | 1.6 | 2,009 | AX8 | B | 270 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | O76290,O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 | 292.169 | 3.9736 | 43.84 | 2 | 19 | 1 | 3 | 0.77622 |
3gn7 | 2.5 | 2,010 | 3GN | A | 900 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM | P09874 | Poly [ADP-ribose] polymerase 1 | C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
3gni | 2.35 | 2,009 | ATP | B | 1 | kd | = | 0.02 | uM | -7.69897 | MOAD | Kd=0.02uM | Q7RTN6 | STRAD alpha | 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 |
3gnw | 2.39 | 2,009 | XNC | A | 579 | kd | = | 0.79 | nM | -9.102373 | MOAD | Kd=0.79nM | O92972 | RNA-directed RNA polymerase | Cc1cccc(C(=O)N2c3cccc(O)c3NC3=C([C@@H]2c2ccc(OCc4ccccc4)cc2F)S(=O)(=O)CC(C)(C)C3)n1 | 613.711 | 6.68362 | 108.83 | 5 | 44 | 2 | 7 | 0.241721 |
3gnw | 2.39 | 2,009 | XNC | B | 579 | kd | = | 0.79 | nM | -9.102373 | MOAD | Kd=0.79nM | O92972 | RNA-directed RNA polymerase | Cc1cccc(C(=O)N2c3cccc(O)c3NC3=C([C@@H]2c2ccc(OCc4ccccc4)cc2F)S(=O)(=O)CC(C)(C)C3)n1 | 613.711 | 6.68362 | 108.83 | 5 | 44 | 2 | 7 | 0.241721 |
3goi | 2.52 | 2,009 | LOI | A | 1 | ec50 | = | 330 | nM | -6.481486 | BindingDB | EC50=330nM | P35557 | Glucokinase | CNc1ccc(Sc2nncn2C)cc1C(=O)Nc1nc(C)cs1 | 360.468 | 3.02522 | 84.73 | 5 | 24 | 2 | 8 | 0.727455 |
3gok | 3.2 | 2,010 | P4O | K | 1 | ic50 | = | 8.5 | nM | -8.070581 | BindingDB | IC50=8.5nM,EC50=49nM | P49137 | MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3gok | 3.2 | 2,010 | P4O | J | 1 | ic50 | = | 8.5 | nM | -8.070581 | BindingDB | IC50=8.5nM,EC50=49nM | P49137,P49137 | MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3gok | 3.2 | 2,010 | P4O | I | 1 | ic50 | = | 8.5 | nM | -8.070581 | BindingDB | IC50=8.5nM,EC50=49nM | P49137 | MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3gok | 3.2 | 2,010 | P4O | H | 1 | ic50 | = | 8.5 | nM | -8.070581 | BindingDB | IC50=8.5nM,EC50=49nM | P49137 | MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3gok | 3.2 | 2,010 | P4O | G | 1 | ic50 | = | 8.5 | nM | -8.070581 | BindingDB | IC50=8.5nM,EC50=49nM | P49137,P49137 | MAP kinase-activated protein kinase 2,MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3gok | 3.2 | 2,010 | P4O | F | 1 | ic50 | = | 8.5 | nM | -8.070581 | BindingDB | IC50=8.5nM,EC50=49nM | P49137 | MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3gok | 3.2 | 2,010 | P4O | C | 1 | ic50 | = | 8.5 | nM | -8.070581 | BindingDB | IC50=8.5nM,EC50=49nM | P49137 | MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3gok | 3.2 | 2,010 | P4O | D | 1 | ic50 | = | 8.5 | nM | -8.070581 | BindingDB | IC50=8.5nM,EC50=49nM | P49137 | MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3gok | 3.2 | 2,010 | P4O | B | 1 | ic50 | = | 8.5 | nM | -8.070581 | BindingDB | IC50=8.5nM,EC50=49nM | P49137 | MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3gok | 3.2 | 2,010 | P4O | A | 1 | ic50 | = | 8.5 | nM | -8.070581 | BindingDB | IC50=8.5nM,EC50=49nM | P49137 | MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3gok | 3.2 | 2,010 | P4O | L | 1 | ic50 | = | 8.5 | nM | -8.070581 | BindingDB | IC50=8.5nM,EC50=49nM | P49137 | MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3gok | 3.2 | 2,010 | P4O | E | 1 | ic50 | = | 8.5 | nM | -8.070581 | BindingDB | IC50=8.5nM,EC50=49nM | P49137 | MAP kinase-activated protein kinase 2 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3gp0 | 1.9 | 2,009 | NIL | A | 1 | kd | = | 36 | nM | -7.443697 | BindingDB | Kd=36nM | Q15759 | Mitogen-activated protein kinase 11 | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 | 529.526 | 6.35584 | 97.62 | 6 | 39 | 2 | 7 | 0.26586 |
3gpb | 2.3 | 1,992 | G1P | A | 900 | kd | = | 9.5 | mM | -2.022276 | MOAD | Kd=9.5mM | P00489 | GLYCOGEN PHOSPHORYLASE B | O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
3gpb | 2.3 | 1,992 | G1P | A | 901 | kd | = | 9.5 | mM | -2.022276 | MOAD | Kd=9.5mM | P00489 | GLYCOGEN PHOSPHORYLASE B | O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
3gpo | 1.9 | 2,009 | APR | A | 161 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q8JUX6 | Non-structural protein 3 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 557.302 | -4.5467 | 297.18 | 9 | 36 | 6 | 19 | 0.158115 |
3gpo | 1.9 | 2,009 | APR | B | 161 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q8JUX6,Q8JUX6 | Non-structural protein 3,Non-structural protein 3 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 557.302 | -4.5467 | 297.18 | 9 | 36 | 6 | 19 | 0.158115 |
3gpo | 1.9 | 2,009 | APR | C | 161 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q8JUX6,Q8JUX6 | Non-structural protein 3,Non-structural protein 3 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 557.302 | -4.5467 | 297.18 | 9 | 36 | 6 | 19 | 0.158115 |
3gpo | 1.9 | 2,009 | APR | D | 161 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q8JUX6 | Non-structural protein 3 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 557.302 | -4.5467 | 297.18 | 9 | 36 | 6 | 19 | 0.158115 |
3gqz | 1.8 | 2,009 | GF7 | A | 362 | ki | = | 6.7 | mM | -2.173925 | MOAD | Ki=6.7mM | P00811 | Beta-lactamase | CC(=O)c1ccc(N2C[C@@H](C(=O)[O-])CC2=O)cc1 | 246.242 | -0.008 | 77.51 | 3 | 18 | 0 | 4 | 0.702769 |
3gr2 | 1.8 | 2,009 | GF4 | A | 1 | ki | = | 3 | mM | -2.522879 | MOAD | Ki=3.0mM | P00811 | Beta-lactamase | CCc1c(C)[nH]n(-c2nnn[nH]2)c1=O | 194.198 | -0.45048 | 92.25 | 2 | 14 | 2 | 5 | 0.676769 |
3gr6 | 2.28 | 2,009 | NAP | G | 257 | kd | = | 18.6 | uM | -4.730487 | MOAD | Kd=18.6uM | Q6GI75,Q6GI75 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
3gr6 | 2.28 | 2,009 | NAP | J | 257 | kd | = | 18.6 | uM | -4.730487 | MOAD | Kd=18.6uM | Q6GI75,Q6GI75 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
3gr6 | 2.28 | 2,009 | TCL | J | 258 | kd | = | 2.92 | nM | -8.534617 | MOAD | Kd=2.92nM | Q6GI75,Q6GI75,Q6GI75 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
3gr6 | 2.28 | 2,009 | TCL | G | 258 | kd | = | 2.92 | nM | -8.534617 | MOAD | Kd=2.92nM | Q6GI75,Q6GI75,Q6GI75 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
3gr6 | 2.28 | 2,009 | TCL | A | 371 | kd | = | 2.92 | nM | -8.534617 | MOAD | Kd=2.92nM | Q6GI75,Q6GI75,Q6GI75 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
3gr6 | 2.28 | 2,009 | TCL | D | 258 | kd | = | 2.92 | nM | -8.534617 | MOAD | Kd=2.92nM | Q6GI75,Q6GI75,Q6GI75 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
3gr6 | 2.28 | 2,009 | NAP | A | 361 | kd | = | 18.6 | uM | -4.730487 | MOAD | Kd=18.6uM | Q6GI75,Q6GI75 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
3gr6 | 2.28 | 2,009 | NAP | D | 257 | kd | = | 18.6 | uM | -4.730487 | MOAD | Kd=18.6uM | Q6GI75,Q6GI75 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
3grj | 2.49 | 2,009 | G14 | B | 363 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P00811 | Beta-lactamase | O=C([O-])c1c[nH]c(-c2ccccc2)n1 | 187.178 | 0.4402 | 68.81 | 2 | 14 | 1 | 3 | 0.741193 |
3grj | 2.49 | 2,009 | G14 | A | 365 | ki | = | 1 | mM | -3 | MOAD | Ki=1.0mM | P00811 | Beta-lactamase | O=C([O-])c1c[nH]c(-c2ccccc2)n1 | 187.178 | 0.4402 | 68.81 | 2 | 14 | 1 | 3 | 0.741193 |
3gsg | 2.1 | 2,009 | GF1 | B | 365 | ki | = | 2 | mM | -2.69897 | MOAD | Ki=2.0mM | P00811 | Beta-lactamase | C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O | 236.247 | -0.8441 | 77.51 | 2 | 17 | 0 | 4 | 0.585378 |
3gsg | 2.1 | 2,009 | GF1 | A | 366 | ki | = | 2 | mM | -2.69897 | MOAD | Ki=2.0mM | P00811 | Beta-lactamase | C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O | 236.247 | -0.8441 | 77.51 | 2 | 17 | 0 | 4 | 0.585378 |
3gso | 1.6 | 2,009 | ASN-VAL | P | 1-9 | kd | = | 27.7 | uM | -4.55752 | MOAD | Kd=27.7uM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(N)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O)C(C)C | 943.179 | -4.2253 | 355.1 | 27 | 65 | 10 | 13 | 0.037395 |
3gsr | 1.95 | 2,009 | ASN-VAL | P | 1-9 | kd | = | 60.2 | uM | -4.220404 | MOAD | Kd=60.2uM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C | 911.112 | -4.3224 | 355.1 | 25 | 64 | 10 | 12 | 0.041603 |
3gst | 1.9 | 1,993 | GPR | A | 223 | ki | = | 0.19 | uM | -6.721246 | MOAD | Ki=0.19uM | P04905,P04905 | GLUTATHIONE S-TRANSFERASE,GLUTATHIONE S-TRANSFERASE | [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1c2ccccc2-c2ccccc2[C@H]1O)C(=O)NCC(=O)[O-])C(=O)[O-] | 500.553 | -2.3336 | 186.33 | 11 | 35 | 4 | 8 | 0.264316 |
3gst | 1.9 | 1,993 | GPR | B | 220 | ki | = | 0.19 | uM | -6.721246 | MOAD | Ki=0.19uM | P04905,P04905 | GLUTATHIONE S-TRANSFERASE,GLUTATHIONE S-TRANSFERASE | [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1c2ccccc2-c2ccccc2[C@H]1O)C(=O)NCC(=O)[O-])C(=O)[O-] | 500.553 | -2.3336 | 186.33 | 11 | 35 | 4 | 8 | 0.264316 |
3gsu | 1.8 | 2,009 | ASN-VAL | P | 1-9 | kd | = | 58.2 | uM | -4.235077 | MOAD | Kd=58.2uM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C | 913.084 | -5.5976 | 375.33 | 25 | 64 | 11 | 13 | 0.040772 |
3gsv | 1.9 | 2,009 | ASN-VAL | P | 1-9 | kd | = | 57.5 | uM | -4.240332 | MOAD | Kd=57.5uM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O)C(C)C)C(C)C | 940.11 | -5.7129 | 398.19 | 27 | 66 | 11 | 13 | 0.036642 |
3gt9 | 1.7 | 2,010 | 516 | B | 1 | ki | = | 110,000 | nM | -3.958607 | BindingDB | Ki=110000nM | Q96CA5,Q96CA5 | Baculoviral IAP repeat-containing 7,Baculoviral IAP repeat-containing 7 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C1CCCCC1 | 505.708 | 4.2736 | 78.91 | 7 | 36 | 2 | 4 | 0.503286 |
3gt9 | 1.7 | 2,010 | 516 | A | 1 | ki | = | 110,000 | nM | -3.958607 | BindingDB | Ki=110000nM | Q96CA5 | Baculoviral IAP repeat-containing 7 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C1CCCCC1 | 505.708 | 4.2736 | 78.91 | 7 | 36 | 2 | 4 | 0.503286 |
3gta | 1.7 | 2,010 | 851 | B | 1 | ki | = | 53,000 | nM | -4.275724 | BindingDB | Ki=53000nM | Q96CA5,Q96CA5 | Baculoviral IAP repeat-containing 7,Baculoviral IAP repeat-containing 7 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1 | 505.708 | 4.2736 | 78.91 | 7 | 36 | 2 | 4 | 0.503286 |
3gta | 1.7 | 2,010 | 851 | A | 1 | ki | = | 53,000 | nM | -4.275724 | BindingDB | Ki=53000nM | Q96CA5 | Baculoviral IAP repeat-containing 7 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1 | 505.708 | 4.2736 | 78.91 | 7 | 36 | 2 | 4 | 0.503286 |
3gtc | 1.9 | 2,009 | GTC | A | 362 | ki | = | 4.5 | mM | -2.346787 | MOAD | Ki=4.5mM | P00811 | Beta-lactamase | O=C([O-])[C@@H]1CCCC[C@@H]1c1n[nH]c(=S)[nH]1 | 226.281 | 0.49099 | 84.6 | 2 | 15 | 2 | 4 | 0.718694 |
3gtc | 1.9 | 2,009 | GTC | A | 364 | ki | = | 4.5 | mM | -2.346787 | MOAD | Ki=4.5mM | P00811 | Beta-lactamase | O=C([O-])[C@@H]1CCCC[C@@H]1c1n[nH]c(=S)[nH]1 | 226.281 | 0.49099 | 84.6 | 2 | 15 | 2 | 4 | 0.718694 |
3gtc | 1.9 | 2,009 | GTC | B | 1 | ki | = | 4.5 | mM | -2.346787 | MOAD | Ki=4.5mM | P00811 | Beta-lactamase | O=C([O-])[C@@H]1CCCC[C@@H]1c1n[nH]c(=S)[nH]1 | 226.281 | 0.49099 | 84.6 | 2 | 15 | 2 | 4 | 0.718694 |
3gtc | 1.9 | 2,009 | GTC | B | 362 | ki | = | 4.5 | mM | -2.346787 | MOAD | Ki=4.5mM | P00811 | Beta-lactamase | O=C([O-])[C@@H]1CCCC[C@@H]1c1n[nH]c(=S)[nH]1 | 226.281 | 0.49099 | 84.6 | 2 | 15 | 2 | 4 | 0.718694 |
3gtc | 1.9 | 2,009 | GTC | B | 363 | ki | = | 4.5 | mM | -2.346787 | MOAD | Ki=4.5mM | P00811 | Beta-lactamase | O=C([O-])[C@@H]1CCCC[C@@H]1c1n[nH]c(=S)[nH]1 | 226.281 | 0.49099 | 84.6 | 2 | 15 | 2 | 4 | 0.718694 |
3gug | 1.9 | 2,010 | C2U | A | 351 | ki | = | 5.9 | nM | -8.229148 | BindingDB | Ki=5.9nM,IC50=6nM | Q04828 | Aldo-keto reductase family 1 member C1 | O=C([O-])c1cc(Cl)cc(Cl)c1O | 206.004 | 1.0625 | 60.36 | 1 | 12 | 1 | 3 | 0.746658 |
3guj | 1.6 | 2,009 | BNZ | A | 501 | kd | = | 0.000027 | M | -4.570543 | MOAD | Ka=37200.0M^-1 | P00720 | Lysozyme | c1ccccc1 | 78.114 | 1.6866 | 0 | 0 | 6 | 0 | 0 | 0.442628 |
3guk | 1.85 | 2,009 | MBN | A | 501 | kd | = | 0.000071 | M | -4.149219 | MOAD | Ka=14100.0M^-1 | P00720,P00720 | Lysozyme,Lysozyme | Cc1ccccc1 | 92.141 | 1.99502 | 0 | 0 | 7 | 0 | 0 | 0.458806 |
3guk | 1.85 | 2,009 | MBN | B | 501 | kd | = | 0.000071 | M | -4.149219 | MOAD | Ka=14100.0M^-1 | P00720,P00720 | Lysozyme,Lysozyme | Cc1ccccc1 | 92.141 | 1.99502 | 0 | 0 | 7 | 0 | 0 | 0.458806 |
3gul | 2.07 | 2,009 | PYJ | B | 501 | kd | = | 0.000044 | M | -4.357935 | MOAD | Ka=22800.0M^-1 | P00720,P00720 | Lysozyme,Lysozyme | CCc1ccccc1 | 106.168 | 2.249 | 0 | 1 | 8 | 0 | 0 | 0.514758 |
3gul | 2.07 | 2,009 | PYJ | A | 501 | kd | = | 0.000044 | M | -4.357935 | MOAD | Ka=22800.0M^-1 | P00720,P00720 | Lysozyme,Lysozyme | CCc1ccccc1 | 106.168 | 2.249 | 0 | 1 | 8 | 0 | 0 | 0.514758 |
3gum | 2.24 | 2,009 | PXY | A | 501 | kd | = | 0.000151 | M | -3.820201 | MOAD | Ka=6610.0M^-1 | P00720 | Lysozyme | Cc1ccc(C)cc1 | 106.168 | 2.30344 | 0 | 0 | 8 | 0 | 0 | 0.475758 |
3gum | 2.24 | 2,009 | PXY | B | 501 | kd | = | 0.000151 | M | -3.820201 | MOAD | Ka=6610.0M^-1 | P00720,P00720 | Lysozyme,Lysozyme | Cc1ccc(C)cc1 | 106.168 | 2.30344 | 0 | 0 | 8 | 0 | 0 | 0.475758 |
3guo | 2.16 | 2,009 | IPH | A | 501 | kd | = | 0.000109 | M | -3.961421 | MOAD | Ka=9150.0M^-1 | P00720 | Lysozyme | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
3guo | 2.16 | 2,009 | IPH | B | 501 | kd | = | 0.000109 | M | -3.961421 | MOAD | Ka=9150.0M^-1 | P00720 | Lysozyme | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
3gus | 1.53 | 2,009 | N11 | A | 211 | kd | = | 0.9 | uM | -6.045757 | MOAD | Kd=0.9uM | P09211,P09211 | Glutathione S-transferase P,Glutathione S-transferase P | O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12 | 297.336 | 2.7758 | 102.29 | 8 | 20 | 1 | 7 | 0.345643 |
3gus | 1.53 | 2,009 | N11 | B | 211 | kd | = | 0.9 | uM | -6.045757 | MOAD | Kd=0.9uM | P09211,P09211 | Glutathione S-transferase P,Glutathione S-transferase P | O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12 | 297.336 | 2.7758 | 102.29 | 8 | 20 | 1 | 7 | 0.345643 |
3gv9 | 1.8 | 2,009 | GV9 | A | 364 | ki | = | 7.5 | mM | -2.124939 | MOAD | Ki=7.5mM | P00811 | Beta-lactamase | CC(=O)Nc1ccsc1C(=O)[O-] | 184.196 | 0.07 | 69.23 | 2 | 12 | 1 | 4 | 0.706685 |
3gv9 | 1.8 | 2,009 | GV9 | A | 1 | ki | = | 7.5 | mM | -2.124939 | MOAD | Ki=7.5mM | P00811 | Beta-lactamase | CC(=O)Nc1ccsc1C(=O)[O-] | 184.196 | 0.07 | 69.23 | 2 | 12 | 1 | 4 | 0.706685 |
3gv9 | 1.8 | 2,009 | GV9 | A | 363 | ki | = | 7.5 | mM | -2.124939 | MOAD | Ki=7.5mM | P00811 | Beta-lactamase | CC(=O)Nc1ccsc1C(=O)[O-] | 184.196 | 0.07 | 69.23 | 2 | 12 | 1 | 4 | 0.706685 |
3gv9 | 1.8 | 2,009 | GV9 | B | 1 | ki | = | 7.5 | mM | -2.124939 | MOAD | Ki=7.5mM | P00811 | Beta-lactamase | CC(=O)Nc1ccsc1C(=O)[O-] | 184.196 | 0.07 | 69.23 | 2 | 12 | 1 | 4 | 0.706685 |
3gvb | 1.8 | 2,009 | 3GV | A | 1 | ki | = | 2.6 | mM | -2.585027 | MOAD | Ki=2.6mM | P00811 | Beta-lactamase | O=C([O-])[C@H]1CC(=O)N(c2ccccc2O)C1 | 220.204 | -0.505 | 80.67 | 2 | 16 | 1 | 4 | 0.7278 |
3gvu | 2.05 | 2,009 | STI | A | 1001 | kd | = | 10 | nM | -8 | BindingDB | Kd=10nM,IC50=272nM | P42684 | Tyrosine-protein kinase ABL2 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
3gvu | 2.05 | 2,009 | STI | A | 1002 | kd | = | 10 | nM | -8 | BindingDB | Kd=10nM,IC50=272nM | P42684 | Tyrosine-protein kinase ABL2 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
3gw5 | 2.0 | 2,009 | 72X | B | 400 | ic50 | = | 0.47 | nM | -9.327902 | MOAD | ic50=0.47nM | P00797,P00797 | Renin,Renin | C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1 | 509.155 | 4.2981 | 78.41 | 12 | 35 | 3 | 3 | 0.368249 |
3gw5 | 2.0 | 2,009 | 72X | A | 400 | ic50 | = | 0.47 | nM | -9.327902 | MOAD | ic50=0.47nM | P00797,P00797 | Renin,Renin | C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1 | 509.155 | 4.2981 | 78.41 | 12 | 35 | 3 | 3 | 0.368249 |
3gwt | 1.75 | 2,010 | 066 | A | 1 | ic50 | = | 7.94 | pM | -11.100179 | MOAD | ic50=7.94pM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1 | 518.595 | 3.92892 | 131.69 | 7 | 37 | 2 | 7 | 0.378865 |
3gwu | 2.14 | 2,009 | SRE | A | 801 | ic50 | = | 19.7 | uM | -4.705534 | MOAD | ic50=19.7uM | O67854 | Transporter | C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | 307.244 | 4.1534 | 16.61 | 2 | 20 | 1 | 0 | 0.858013 |
3gwv | 2.35 | 2,009 | RFX | A | 801 | ic50 | = | 2.54 | mM | -2.595166 | MOAD | ic50=2.54mM | O67854 | Transporter | C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 310.339 | 3.4088 | 25.84 | 6 | 22 | 1 | 1 | 0.869139 |
3gww | 2.46 | 2,009 | SFX | A | 801 | ic50 | = | 355 | mM | -0.449772 | MOAD | ic50=355.0mM | O67854 | Transporter | C[NH2+]CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 310.339 | 3.4088 | 25.84 | 6 | 22 | 1 | 1 | 0.869139 |
3gwx | 2.4 | 2,000 | EPA | B | 3 | ic50 | = | 4 | uM | -5.39794 | MOAD | ic50=4.0uM | Q03181 | PROTEIN (PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR (PPAR-DELTA)) | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 301.45 | 4.658 | 40.13 | 13 | 22 | 0 | 2 | 0.366545 |
3gwx | 2.4 | 2,000 | EPA | A | 1 | ic50 | = | 4 | uM | -5.39794 | MOAD | ic50=4.0uM | Q03181 | PROTEIN (PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR (PPAR-DELTA)) | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 301.45 | 4.658 | 40.13 | 13 | 22 | 0 | 2 | 0.366545 |
3gx0 | 2.3 | 2,009 | GDS | A | 301 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P77526 | GST-like protein yfcG | [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 610.624 | -10.6492 | 332.2 | 21 | 40 | 6 | 14 | 0.051898 |
3gxf | 2.4 | 2,009 | IFM | B | 517 | ki | = | 1.7 | nM | -8.769551 | BindingDB | Ki=1.70nM,IC50=8.20nM | P04062,P04062 | Glucosylceramidase,Glucosylceramidase | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 148.182 | -3.1063 | 77.3 | 1 | 10 | 4 | 3 | 0.317844 |
3gxf | 2.4 | 2,009 | IFM | D | 512 | ki | = | 1.7 | nM | -8.769551 | BindingDB | Ki=1.70nM,IC50=8.20nM | P04062,P04062 | Glucosylceramidase,Glucosylceramidase | OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O | 148.182 | -3.1063 | 77.3 | 1 | 10 | 4 | 3 | 0.317844 |
3gxl | 1.8 | 2,009 | QIG | A | 999 | ic50 | = | 0.025 | uM | -7.60206 | MOAD | ic50=0.025uM | P36897 | TGF-beta receptor type-1 | Cc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)n1 | 352.401 | 4.62012 | 79.38 | 3 | 27 | 2 | 5 | 0.495173 |
3gy2 | 1.57 | 2,010 | BRN | A | 1 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P00760 | Cationic trypsin | NC(=[NH2+])c1ccc(N=NNc2ccc(C(N)=[NH2+])cc2)cc1 | 283.339 | -1.2738 | 139.97 | 5 | 21 | 5 | 2 | 0.202037 |
3gy3 | 1.7 | 2,010 | PNT | A | 246 | kd | = | 2.36 | uM | -5.627088 | MOAD | Kd=2.36uM | P00760 | Cationic trypsin | NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1 | 342.443 | -0.7565 | 121.68 | 10 | 25 | 4 | 2 | 0.257572 |
3gy4 | 1.55 | 2,010 | PBZ | A | 1 | kd | = | 8 | uM | -5.09691 | MOAD | Kd=8.0uM | P00760 | Cationic trypsin | NC(=[NH2+])c1ccc(N)cc1 | 136.178 | -1.2668 | 77.63 | 1 | 10 | 3 | 1 | 0.25566 |
3gy5 | 1.57 | 2,010 | BRN | A | 246 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P00760 | Cationic trypsin | NC(=[NH2+])c1ccc(N=NNc2ccc(C(N)=[NH2+])cc2)cc1 | 283.339 | -1.2738 | 139.97 | 5 | 21 | 5 | 2 | 0.202037 |
3gy6 | 1.7 | 2,010 | BRN | A | 1 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P00760 | Cationic trypsin | NC(=[NH2+])c1ccc(N=NNc2ccc(C(N)=[NH2+])cc2)cc1 | 283.339 | -1.2738 | 139.97 | 5 | 21 | 5 | 2 | 0.202037 |
3gy7 | 1.55 | 2,010 | BEN | A | 1 | kd | = | 30 | uM | -4.522879 | MOAD | Kd=30.0uM | P00760 | Cationic trypsin | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
3gy8 | 1.75 | 2,010 | BRN | A | 1 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P00760 | Cationic trypsin | NC(=[NH2+])c1ccc(N=NNc2ccc(C(N)=[NH2+])cc2)cc1 | 283.339 | -1.2738 | 139.97 | 5 | 21 | 5 | 2 | 0.202037 |
3gyf | 1.7 | 2,009 | 51P | A | 187 | ic50 | = | 12.3 | nM | -7.910095 | MOAD | ic50=12.3nM | P00374 | Dihydrofolate reductase | COc1ccccc1/C(C)=C\c1coc2nc(N)nc(N)c12 | 296.33 | 2.9563 | 100.19 | 3 | 22 | 2 | 6 | 0.770337 |
3gyn | 2.15 | 2,009 | B42 | B | 579 | ic50 | = | 0.047 | uM | -7.327902 | MOAD | ic50=0.047uM | P26663 | RNA-directed RNA polymerase | CC(C)CC[C@]1(C)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O | 538.692 | 3.6102 | 145.24 | 7 | 36 | 3 | 7 | 0.48071 |
3gyn | 2.15 | 2,009 | B42 | A | 579 | ic50 | = | 0.047 | uM | -7.327902 | MOAD | ic50=0.047uM | P26663 | RNA-directed RNA polymerase | CC(C)CC[C@]1(C)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O | 538.692 | 3.6102 | 145.24 | 7 | 36 | 3 | 7 | 0.48071 |
3gz8 | 2.43 | 2,009 | APR | A | 302 | kd | = | 17.9 | uM | -4.747147 | MOAD | Kd=17.9uM | Q8EFJ3,Q8EFJ3 | MutT/nudix family protein,MutT/nudix family protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 557.302 | -4.5467 | 297.18 | 9 | 36 | 6 | 19 | 0.158115 |
3gz8 | 2.43 | 2,009 | APR | B | 302 | kd | = | 17.9 | uM | -4.747147 | MOAD | Kd=17.9uM | Q8EFJ3,Q8EFJ3 | MutT/nudix family protein,MutT/nudix family protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 557.302 | -4.5467 | 297.18 | 9 | 36 | 6 | 19 | 0.158115 |
3gz8 | 2.43 | 2,009 | APR | D | 302 | kd | = | 17.9 | uM | -4.747147 | MOAD | Kd=17.9uM | Q8EFJ3,Q8EFJ3 | MutT/nudix family protein,MutT/nudix family protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 557.302 | -4.5467 | 297.18 | 9 | 36 | 6 | 19 | 0.158115 |
3gz8 | 2.43 | 2,009 | APR | C | 302 | kd | = | 17.9 | uM | -4.747147 | MOAD | Kd=17.9uM | Q8EFJ3,Q8EFJ3 | MutT/nudix family protein,MutT/nudix family protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 557.302 | -4.5467 | 297.18 | 9 | 36 | 6 | 19 | 0.158115 |
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