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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4fia | 2.1 | 2,013 | 198 | A | 602 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | 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 |
4fic | 2.5 | 2,013 | 0UL | A | 601 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | P00523 | Proto-oncogene tyrosine-protein kinase Src | Nc1nc2cnc(-c3ccccc3)cn2n1 | 211.228 | 1.3735 | 69.1 | 1 | 16 | 1 | 5 | 0.659674 |
4fic | 2.5 | 2,013 | 0UL | B | 601 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | P00523 | Proto-oncogene tyrosine-protein kinase Src | Nc1nc2cnc(-c3ccccc3)cn2n1 | 211.228 | 1.3735 | 69.1 | 1 | 16 | 1 | 5 | 0.659674 |
4fiv | 1.8 | 1,999 | LP1 | A | 201 | ki | = | 300 | nM | -6.522879 | MOAD | Ki=300.0nM | Q66972 | FELINE IMMUNODEFICIENCY VIRUS PROTEASE | CC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O | 794.994 | 3.5705 | 208.82 | 20 | 58 | 7 | 7 | 0.070726 |
4fjz | 3.0 | 2,012 | 4FJ | A | 1205 | ki | = | 509 | nM | -6.293282 | BindingDB | Ki=509nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21 | 511.601 | 5.17582 | 63.61 | 3 | 38 | 0 | 7 | 0.37579 |
4fk6 | 2.2 | 2,012 | 0UJ | A | 1201 | ki | = | 0.2 | nM | -9.69897 | MOAD | Ki=0.2nM | P23458 | Tyrosine-protein kinase JAK1 | CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2 | 359.455 | 2.3229 | 92.67 | 4 | 25 | 2 | 5 | 0.747584 |
4fk6 | 2.2 | 2,012 | 0UJ | B | 1201 | ki | = | 0.2 | nM | -9.69897 | MOAD | Ki=0.2nM | P23458 | Tyrosine-protein kinase JAK1 | CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2 | 359.455 | 2.3229 | 92.67 | 4 | 25 | 2 | 5 | 0.747584 |
4fki | 1.6 | 2,013 | 09K | A | 301 | kd | = | 463 | nM | -6.334419 | BindingDB | IC50=67nM,Kd=463nM | P24941 | Cyclin-dependent kinase 2 | O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1cc(C2CC2)n[nH]1 | 325.29 | 3.3669 | 67.01 | 5 | 23 | 2 | 3 | 0.885572 |
4fkk | 2.6 | 2,012 | BES | A | 1024 | ki | = | 4,100 | nM | -5.387216 | BindingDB | Ki=4100nM,IC50=9400nM | P15145 | Aminopeptidase N | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
4fkl | 1.26 | 2,013 | CK2 | A | 300 | kd | = | 30,300 | nM | -4.518557 | BindingDB | Ki=6500nM,Kd=30300nM,IC50=6.50e+3nM,kon=8.22E+04M-1-s-1,koff=1.42E+00s-1 | P24941 | Cyclin-dependent kinase 2 | Cc1nc(C)c(-c2ccnc(N)n2)s1 | 206.274 | 1.79914 | 64.69 | 1 | 14 | 1 | 5 | 0.772288 |
4fko | 1.55 | 2,013 | 20K | A | 301 | kd | = | 777 | nM | -6.109579 | BindingDB | Kd=777nM,koff=5.62E-02s-1,Ki=100nM,kon=6.02E+05M-1-s-1 | P24941 | Cyclin-dependent kinase 2 | Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)c(Cl)c3)n2)s1 | 359.886 | 4.67994 | 53.94 | 4 | 24 | 1 | 6 | 0.732518 |
4fkp | 1.6 | 2,013 | LS5 | A | 301 | kd | = | 210 | nM | -6.677781 | BindingDB | Kd=210nM,koff=4.97E-02s-1,kon=175033.3M-1-s-1,IC50=660nM | P24941 | Cyclin-dependent kinase 2 | NC(=[NH2+])NS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc32)cc1 | 358.403 | -0.5562 | 138.91 | 4 | 25 | 5 | 4 | 0.28331 |
4fkq | 1.75 | 2,013 | 42K | A | 301 | kd | = | 191 | nM | -6.718967 | BindingDB | Kd=191nM,kon=3.21E+04M-1-s-1,koff=5.00E-03s-1 | P24941 | Cyclin-dependent kinase 2 | NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4[nH]nnc4c32)cc1 | 357.355 | 0.3736 | 155.22 | 3 | 25 | 4 | 7 | 0.49642 |
4fkr | 1.9 | 2,013 | 45K | A | 301 | kd | = | 35.8 | nM | -7.446117 | BindingDB | koff=8.20E-03s-1,Kd=35.8nM,kon=9.72E+04M-1-s-1 | P24941 | Cyclin-dependent kinase 2 | O=C1Nc2ccc3ncsc3c2C1=CNc1ccc2c(c1)CS(=O)(=O)C2 | 383.454 | 3.1298 | 88.16 | 2 | 26 | 2 | 6 | 0.663994 |
4fku | 1.47 | 2,013 | 60K | A | 301 | kd | = | 8.43 | nM | -8.074172 | BindingDB | koff=1.33E-02s-1,Kd=8.43nM,kon=9.39E+05M-1-s-1 | P24941 | Cyclin-dependent kinase 2 | NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)[O-])cc32)cc1 | 359.343 | -0.5342 | 153.78 | 4 | 25 | 3 | 7 | 0.623346 |
4fkv | 1.7 | 2,013 | 61K | A | 301 | kd | = | 82.2 | nM | -7.085128 | BindingDB | Kd=82.2nM,kon=3.97E+04M-1-s-1,koff=5.00E-03s-1 | P24941 | Cyclin-dependent kinase 2 | NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCCc4c[nH]cn4)cc32)cc1 | 453.484 | 0.7979 | 171.43 | 7 | 32 | 5 | 7 | 0.331077 |
4fkw | 1.8 | 2,013 | 62K | A | 301 | kd | = | 47 | nM | -7.327902 | BindingDB | Kd=47nM,kon=6.49E+04M-1-s-1,koff=2.61E-03s-1 | P24941 | Cyclin-dependent kinase 2 | CC(C)COC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2 | 416.459 | 1.9151 | 139.95 | 6 | 29 | 3 | 7 | 0.485378 |
4fl1 | 1.79 | 2,012 | ANP | A | 701 | kd | = | 520 | uM | -3.283997 | MOAD | Kd=520.0uM | P43405 | Tyrosine-protein kinase SYK | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 502.166 | -4.584 | 293.25 | 8 | 31 | 4 | 17 | 0.246841 |
4fl2 | 2.19 | 2,012 | ANP | A | 702 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | P43405 | Tyrosine-protein kinase SYK | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 502.166 | -4.584 | 293.25 | 8 | 31 | 4 | 17 | 0.246841 |
4fl3 | 1.9 | 2,012 | ANP | A | 701 | kd | = | 150 | uM | -3.823909 | MOAD | Kd=150.0uM | P43405 | Tyrosine-protein kinase SYK | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 502.166 | -4.584 | 293.25 | 8 | 31 | 4 | 17 | 0.246841 |
4fl6 | 2.55 | 2,012 | UWN | A | 1001 | kd | = | 120 | nM | -6.920819 | BindingDB | Kd=120nM,IC50=49nM | Q96JM7,Q96JM7 | Lethal(3)malignant brain tumor-like protein 3,Lethal(3)malignant brain tumor-like protein 3 | O=C(c1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC([NH+]2CCCC2)CC1 | 531.745 | 1.9968 | 61.53 | 6 | 39 | 3 | 3 | 0.534596 |
4fl6 | 2.55 | 2,012 | UWN | A | 1002 | kd | = | 120 | nM | -6.920819 | BindingDB | Kd=120nM,IC50=49nM | Q96JM7,Q96JM7 | Lethal(3)malignant brain tumor-like protein 3,Lethal(3)malignant brain tumor-like protein 3 | O=C(c1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC([NH+]2CCCC2)CC1 | 531.745 | 1.9968 | 61.53 | 6 | 39 | 3 | 3 | 0.534596 |
4fl7 | 1.85 | 2,012 | BHO | A | 304 | ki | = | 179,000 | nM | -3.747147 | BindingDB | Ki=179000nM | P00918 | Carbonic anhydrase 2 | O=C(NO)c1ccccc1 | 137.138 | 0.8056 | 49.33 | 1 | 10 | 2 | 2 | 0.444096 |
4flh | 2.6 | 2,012 | 14K | A | 1205 | ki | = | 1 | nM | -9 | BindingDB | Ki=1nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | COc1ncc(Nc2ncc([C@@H](C)[NH+]3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F | 518.599 | 0.33162 | 153.55 | 7 | 36 | 3 | 10 | 0.398713 |
4fli | 1.55 | 2,012 | Y16 | A | 503 | ic50 | = | 3.59 | uM | -5.444906 | MOAD | ic50=3.59uM | P53582 | Methionine aminopeptidase 1 | CO[C@@H](C(=O)NCC(N)=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C | 318.37 | -1.7121 | 142.11 | 8 | 22 | 5 | 6 | 0.337251 |
4flj | 1.74 | 2,012 | Y08 | A | 503 | ic50 | = | 7.45 | uM | -5.127844 | MOAD | ic50=7.45uM | P53582 | Methionine aminopeptidase 1 | CO[C@@H](C(=O)NC[C@@H]1CCCN(C(=O)C2CC2)C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C | 426.554 | 0.4512 | 119.33 | 9 | 30 | 4 | 6 | 0.397645 |
4flk | 1.47 | 2,012 | Y10 | A | 503 | ic50 | = | 5.58 | uM | -5.253366 | MOAD | ic50=5.58uM | P53582 | Methionine aminopeptidase 1 | CO[C@@H](C(=O)NC1Cc2ccccc2C1)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C | 377.481 | 0.97 | 99.02 | 7 | 27 | 4 | 5 | 0.530915 |
4fll | 1.5 | 2,012 | YZ6 | A | 503 | ic50 | = | 5.14 | uM | -5.289037 | MOAD | ic50=5.14uM | P53582 | Methionine aminopeptidase 1 | CO[C@@H](C(=O)NCC[C@H](c1ccccc1)c1ccco1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C | 445.556 | 2.6178 | 112.16 | 11 | 32 | 4 | 6 | 0.395746 |
4flp | 2.23 | 2,012 | JQ1 | A | 201 | kd | = | 190.1 | nM | -6.721018 | MOAD | Kd=190.1nM | Q58F21 | Bromodomain testis-specific protein | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=[NH+][C@@H](CC(=O)OC(C)(C)C)c1[nH]nc(C)[n+]1-2 | 459.015 | 3.03106 | 72.83 | 3 | 31 | 2 | 4 | 0.467754 |
4flp | 2.23 | 2,012 | JQ1 | B | 201 | kd | = | 190.1 | nM | -6.721018 | MOAD | Kd=190.1nM | Q58F21,Q58F21 | Bromodomain testis-specific protein,Bromodomain testis-specific protein | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=[NH+][C@@H](CC(=O)OC(C)(C)C)c1[nH]nc(C)[n+]1-2 | 459.015 | 3.03106 | 72.83 | 3 | 31 | 2 | 4 | 0.467754 |
4fm7 | 1.56 | 2,012 | 0UP | A | 501 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | P56817 | Beta-secretase 1 | CC(C)Oc1cc(C[N@H+]2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O | 478.61 | 2.3213 | 74.52 | 5 | 33 | 2 | 4 | 0.691916 |
4fm8 | 1.9 | 2,012 | 0UQ | A | 501 | ic50 | = | 2.4 | uM | -5.619789 | MOAD | ic50=2.4uM | P56817 | Beta-secretase 1 | CC(C)Oc1cccc(C[N@H+]2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1 | 462.611 | 2.6157 | 54.29 | 5 | 32 | 1 | 3 | 0.743392 |
4fmu | 2.1 | 2,012 | 0UM | A | 1804 | kd | = | 360 | nM | -6.443697 | MOAD | Kd=360.0nM | Q9BYW2 | Histone-lysine N-methyltransferase SETD2 | CCC[NH2+][C@@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 424.482 | -4.0996 | 203.69 | 10 | 30 | 5 | 10 | 0.250912 |
4fny | 2.45 | 2,012 | I3K | A | 1501 | ic50 | = | 0.016 | uM | -7.79588 | MOAD | ic50=0.016uM | Q9UM73 | ALK tyrosine kinase receptor | COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)cc5)nc4c3)c2cc1OC | 447.878 | 6.5825 | 78.64 | 6 | 32 | 1 | 7 | 0.314529 |
4fnz | 2.6 | 2,012 | NZF | A | 1501 | ic50 | = | 16 | nM | -7.79588 | BindingDB | IC50=16nM | Q9UM73 | ALK tyrosine kinase receptor | COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(OC(F)(F)F)c4)C3)n2)cc(OC)c1OC | 561.561 | 4.6774 | 107.07 | 10 | 40 | 2 | 9 | 0.365026 |
4fob | 1.9 | 2,012 | 0US | A | 1501 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | Q9UM73 | ALK tyrosine kinase receptor | C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(C[NH+]4CCCCC4)ccc3n2[C@H]2CC[C@@H](CO)CC2)c1 | 566.748 | 3.0453 | 117.76 | 10 | 40 | 4 | 6 | 0.281588 |
4foc | 1.7 | 2,012 | 0UU | A | 1501 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | Q9UM73 | ALK tyrosine kinase receptor | COC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc(C[NH+]4CCCCC4)cc32)CC1 | 475.613 | 3.7617 | 77.66 | 6 | 35 | 2 | 5 | 0.532432 |
4fod | 2.0 | 2,012 | 0UV | A | 1501 | ic50 | = | 0.0012 | uM | -8.920819 | MOAD | ic50=0.0012uM | Q9UM73 | ALK tyrosine kinase receptor | CC(C)NC(=O)[C@H]1CC[C@@H](n2c(=NC(=O)c3ccc(F)cc3)[nH]c3ccc(C[N@H+]4CC[C@H](C(C)(C)O)CC4)cc32)CC1 | 578.753 | 3.6713 | 103.92 | 7 | 42 | 4 | 4 | 0.344036 |
4fp1 | 1.68 | 2,013 | BFM | A | 402 | ki | = | 0.027 | mM | -4.568636 | MOAD | Ki=0.027mM | P11444,P11444 | Mandelate racemase,Mandelate racemase | O=C([O-])C(O)(C(F)(F)F)C(F)(F)F | 211.037 | -0.408 | 60.36 | 1 | 13 | 1 | 3 | 0.599582 |
4fp1 | 1.68 | 2,013 | BFM | B | 402 | ki | = | 0.027 | mM | -4.568636 | MOAD | Ki=0.027mM | P11444,P11444 | Mandelate racemase,Mandelate racemase | O=C([O-])C(O)(C(F)(F)F)C(F)(F)F | 211.037 | -0.408 | 60.36 | 1 | 13 | 1 | 3 | 0.599582 |
4fpf | 2.23 | 2,012 | JKK | A | 701 | ic50 | = | 38.9 | uM | -4.41005 | MOAD | ic50=38.9uM | Q54727 | Sialidase B | O=S(=O)([O-])CC[NH2+]Cc1cccc(Cl)c1 | 249.719 | -0.0514 | 73.81 | 5 | 15 | 1 | 3 | 0.587364 |
4fpk | 2.4 | 2,012 | IJ1 | A | 701 | ic50 | = | 57.4 | uM | -4.241088 | MOAD | ic50=57.4uM | Q54727 | Sialidase B | Cc1cccc(C[NH2+]CCS(=O)(=O)[O-])c1 | 229.301 | -0.39638 | 73.81 | 5 | 15 | 1 | 3 | 0.551443 |
4fr3 | 1.9 | 2,013 | 0V4 | A | 301 | kd | = | 0.07 | uM | -7.154902 | MOAD | Kd=0.07uM | P31947,Q9NPC2 | 14-3-3 protein sigma,TASK-3 peptide | COC[C@H]1CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C | 496.641 | 1.5338 | 128.84 | 6 | 35 | 5 | 8 | 0.350397 |
4fri | 2.3 | 2,012 | DWA | A | 404 | ic50 | = | 2.85 | uM | -5.545155 | MOAD | ic50=2.85uM | P56817 | Beta-secretase 1 | COc1ccc([C@@]2(c3cccc(-c4cccnc4F)c3)COC(N)=[NH+]2)cc1 | 364.4 | 1.5654 | 71.34 | 4 | 27 | 2 | 4 | 0.689624 |
4frj | 1.95 | 2,012 | DWB | A | 403 | ic50 | = | 0.28 | uM | -6.552842 | MOAD | ic50=0.28uM | P56817 | Beta-secretase 1 | COc1ccc2c(c1)[C@]1(COC(N)=[NH+]1)c1cc(-c3cc(Cl)ccc3F)ccc1O2 | 411.84 | 2.9295 | 67.68 | 2 | 29 | 2 | 4 | 0.680095 |
4frk | 2.1 | 2,012 | DWD | A | 405 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | P56817 | Beta-secretase 1 | CC(C)COc1ccc2c(c1)[C@]1(COC(N)=[NH+]1)c1cc(-c3cncnc3)ccc1O2 | 403.462 | 1.9532 | 93.46 | 4 | 30 | 2 | 6 | 0.691737 |
4fs3 | 1.8 | 2,012 | 0WE | A | 302 | ki | = | 12.8 | nM | -7.89279 | MOAD | Ki=12.8nM | Q6GI75 | Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI | Cc1c(CN(C)C(=O)CCc2cnc3c(c2)CCC(=O)N3)oc2ccccc12 | 377.444 | 3.61212 | 75.44 | 5 | 28 | 1 | 4 | 0.736937 |
4fs4 | 1.74 | 2,012 | H24 | A | 501 | ic50 | = | 91,000 | nM | -4.040959 | BindingDB | IC50=91000nM | P56817 | Beta-secretase 1 | COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=[NH+]3)c2)c1 | 324.404 | 0.8348 | 69.53 | 3 | 24 | 2 | 3 | 0.878749 |
4fs4 | 1.74 | 2,012 | H24 | B | 501 | ic50 | = | 91,000 | nM | -4.040959 | BindingDB | IC50=91000nM | P56817 | Beta-secretase 1 | COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=[NH+]3)c2)c1 | 324.404 | 0.8348 | 69.53 | 3 | 24 | 2 | 3 | 0.878749 |
4fsn | 2.1 | 2,012 | A58 | A | 301 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | O14757 | Serine/threonine-protein kinase Chk1 | C[C@H]1CC[C@@H]([NH2+]Cc2ccc3c(c2)Cc2c(-c4ccc(C(=O)[O-])cc4)n[nH]c2-3)CC1 | 401.51 | 2.6535 | 85.42 | 5 | 30 | 2 | 3 | 0.539097 |
4fsr | 2.5 | 2,012 | HKC | A | 300 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | O14757 | Serine/threonine-protein kinase Chk1 | COc1cc2c(cc1OC)-c1[nH]nc(-c3ccc(-c4nnn[nH]4)cc3)c1C2 | 360.377 | 2.8452 | 101.6 | 4 | 27 | 2 | 6 | 0.510945 |
4fst | 1.9 | 2,012 | HK4 | A | 301 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | O14757 | Serine/threonine-protein kinase Chk1 | COc1cc(C#Cc2[nH]nc3c2Cc2cc(OC)c(OC)cc2-3)ccc1O | 362.385 | 3.1121 | 76.6 | 3 | 27 | 2 | 5 | 0.547816 |
4fsw | 2.3 | 2,012 | HK6 | A | 301 | ic50 | = | 17,000 | nM | -4.769551 | BindingDB | IC50=17000nM | O14757 | Serine/threonine-protein kinase Chk1 | O=C1Nc2cc(Cl)ccc2Nc2ccccc21 | 244.681 | 3.6493 | 41.13 | 0 | 17 | 2 | 2 | 0.742767 |
4fsz | 2.3 | 2,012 | HK8 | A | 301 | ic50 | = | 106 | nM | -6.974694 | BindingDB | IC50=106nM | O14757 | Serine/threonine-protein kinase Chk1 | O=C([O-])Cc1ccc2c(c1)NC(=O)c1ccc(Cl)cc1N2 | 301.709 | 1.9417 | 81.26 | 2 | 21 | 2 | 4 | 0.887995 |
4ft0 | 2.3 | 2,012 | HK9 | A | 301 | ki | = | 79 | nM | -7.102373 | BindingDB | IC50=77nM,Ki=79nM | O14757 | Serine/threonine-protein kinase Chk1 | COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1C(=O)[O-] | 359.361 | 3.035 | 90.49 | 3 | 27 | 2 | 5 | 0.750096 |
4ft5 | 2.4 | 2,012 | H2K | A | 300 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM,IC50=27nM | O14757 | Serine/threonine-protein kinase Chk1 | N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2O[C@@H]2CC[NH2+]C2)cn1 | 359.797 | 1.36018 | 116.54 | 4 | 25 | 3 | 5 | 0.761652 |
4ft7 | 2.2 | 2,012 | H3K | A | 301 | ki | = | 1 | nM | -9 | BindingDB | IC50=1nM,Ki=1nM | O14757 | Serine/threonine-protein kinase Chk1 | N#Cc1cnc(NC(=O)Nc2cc(Br)ccc2N2CCC[C@@H](O)C2)cn1 | 417.267 | 2.71588 | 114.17 | 3 | 26 | 3 | 6 | 0.707829 |
4ft9 | 2.2 | 2,012 | H4K | A | 300 | ki | = | 20 | nM | -7.69897 | BindingDB | IC50=21nM,Ki=20nM | O14757 | Serine/threonine-protein kinase Chk1 | N#Cc1cnc(NC(=O)Nc2cc3ccccc3cn2)cn1 | 290.286 | 2.54048 | 103.59 | 2 | 22 | 2 | 5 | 0.754398 |
4fta | 2.4 | 2,012 | H5K | A | 301 | ki | = | 126 | nM | -6.899629 | BindingDB | IC50=40nM,Ki=126nM | O14757 | Serine/threonine-protein kinase Chk1 | N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)[O-])ccc3c2)cn1 | 332.299 | 1.50898 | 130.83 | 3 | 25 | 2 | 6 | 0.747142 |
4fto | 2.1 | 2,012 | 3HK | A | 301 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3nM | O14757 | Serine/threonine-protein kinase Chk1 | COc1cc2c(cc1OCCC[NH+]1CCOCC1)Cc1c(-c3ccc(C#N)cc3)n[nH]c1-2 | 431.516 | 2.21218 | 84.6 | 7 | 32 | 2 | 5 | 0.43852 |
4ftr | 2.25 | 2,012 | 5HK | A | 301 | ki | = | 6 | nM | -8.221849 | BindingDB | IC50=6nM,Ki=6nM | O14757 | Serine/threonine-protein kinase Chk1 | COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)N(C)C)cc2NC3=O)ccc1[N+](=O)[O-] | 446.463 | 4.2104 | 113.81 | 5 | 33 | 2 | 6 | 0.448305 |
4ftt | 2.3 | 2,012 | 6HK | A | 301 | ki | = | 79 | nM | -7.102373 | BindingDB | Ki=79nM,IC50=76nM | O14757 | Serine/threonine-protein kinase Chk1 | COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cncn3C)cc1N2 | 362.389 | 3.1119 | 85.25 | 3 | 27 | 2 | 6 | 0.699485 |
4ftu | 2.1 | 2,012 | 7HK | A | 301 | ki | = | 10 | nM | -8 | BindingDB | IC50=12nM,Ki=10nM | O14757 | Serine/threonine-protein kinase Chk1 | COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(Nc3ccncc3)cc1N2 | 374.4 | 3.85 | 92.35 | 4 | 28 | 3 | 6 | 0.600932 |
4fu7 | 2.0 | 2,012 | 1UP | A | 305 | ki | = | 631 | nM | -6.199971 | BindingDB | Ki=631nM | P00749 | Urokinase-type plasminogen activator | COc1ccc2ccc(C(N)=[NH2+])cc2c1OCC(N)=O | 274.3 | -0.8231 | 113.16 | 5 | 20 | 3 | 3 | 0.487869 |
4fu8 | 2.2 | 2,012 | 2UP | A | 301 | ki | = | 5,910 | nM | -5.228413 | BindingDB | Ki=5910nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2ccccc2c1 | 171.223 | 0.3042 | 51.61 | 1 | 13 | 2 | 0 | 0.470457 |
4fu9 | 1.6 | 2,012 | 675 | A | 313 | ki | = | 631 | nM | -6.199971 | BindingDB | Ki=631nM,IC50=13000nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1 | 290.346 | 1.5565 | 80.71 | 3 | 22 | 3 | 1 | 0.505222 |
4fua | 2.43 | 1,996 | PGH | A | 217 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | P0AB87 | L-FUCULOSE-1-PHOSPHATE ALDOLASE | O=C(COP(=O)([O-])[O-])NO | 169.029 | -2.6629 | 121.75 | 3 | 10 | 2 | 6 | 0.269751 |
4fub | 1.9 | 2,012 | 4UP | A | 301 | ki | = | 631 | nM | -6.199971 | BindingDB | Ki=631nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cc([C@@H]3O[C@H]3c3ccccc3)ccc2c1 | 289.358 | 2.1168 | 64.14 | 3 | 22 | 2 | 1 | 0.440515 |
4fuc | 1.72 | 2,012 | 239 | A | 301 | ki | = | 40 | nM | -7.39794 | BindingDB | Ki=40nM,IC50=1200nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)ccc2c1 | 320.396 | 0.2984 | 108.35 | 4 | 24 | 4 | 1 | 0.409594 |
4fud | 2.0 | 2,012 | 6UP | A | 301 | ki | = | 450 | nM | -6.346787 | BindingDB | Ki=450nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cccc(N)c2c1 | 186.238 | -0.1136 | 77.63 | 1 | 14 | 3 | 1 | 0.329845 |
4fue | 2.0 | 2,012 | 7UP | A | 301 | ki | = | 63 | nM | -7.200659 | BindingDB | Ki=63nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cc(C#Cc3ccc4c(c3)CC[NH2+]C4)ccc2c1 | 327.431 | 0.3235 | 68.22 | 1 | 25 | 3 | 0 | 0.336364 |
4fuf | 2.0 | 2,012 | 8UP | A | 301 | ki | = | 6,310 | nM | -5.199971 | BindingDB | Ki=6310nM | P00749 | Urokinase-type plasminogen activator | COc1ccc2ccc(C(N)=[NH2+])cc2c1OCCCBr | 338.225 | 1.4766 | 70.07 | 6 | 20 | 2 | 2 | 0.362759 |
4fug | 1.8 | 2,012 | 9UP | A | 301 | ki | = | 40 | nM | -7.39794 | BindingDB | Ki=40nM | P00749 | Urokinase-type plasminogen activator | COC(=O)Nc1cccc2ccc(C(N)=[NH2+])cc12 | 244.274 | 0.4825 | 89.94 | 2 | 18 | 3 | 2 | 0.529959 |
4fuh | 1.6 | 2,012 | 1U2 | A | 301 | ki | = | 631 | nM | -6.199971 | BindingDB | Ki=631nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cc(NC(=O)Nc3ccccc3)ccc2c1 | 305.361 | 1.9482 | 92.74 | 3 | 23 | 4 | 1 | 0.439679 |
4fui | 2.0 | 2,012 | UI3 | A | 301 | ki | = | 630 | nM | -6.200659 | BindingDB | Ki=630nM | P00749 | Urokinase-type plasminogen activator | COc1ccc2ccc(C(N)=[NH2+])cc2c1-c1cnn(S(C)(=O)=O)c1 | 345.404 | -0.016 | 112.8 | 4 | 24 | 2 | 5 | 0.509764 |
4fuj | 2.05 | 2,012 | 1U9 | A | 301 | ki | = | 406 | nM | -6.391474 | BindingDB | Ki=406nM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1 | 317.412 | 2.0094 | 71.84 | 5 | 24 | 3 | 1 | 0.382566 |
4fux | 2.2 | 2,012 | E75 | A | 401 | ki | = | 1,000 | nM | -6 | BindingDB | Ki=1000nM | P28482 | Mitogen-activated protein kinase 1 | Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 | 350.422 | 3.82242 | 84.07 | 4 | 26 | 2 | 6 | 0.743993 |
4fuy | 2.0 | 2,012 | EK2 | A | 401 | ki | = | 812.8 | nM | -6.090016 | BindingDB | Ki=812.8nM | P28482 | Mitogen-activated protein kinase 1 | O=C(c1cc(-c2[nH]ncc2-c2cc(Cl)cc(Cl)c2)c[nH]1)N1CCOCC1 | 391.258 | 3.851 | 74.01 | 3 | 26 | 2 | 3 | 0.712424 |
4fv0 | 2.1 | 2,012 | EK3 | A | 401 | ki | = | 2,570.4 | nM | -5.589999 | BindingDB | Ki=2570.4nM | P28482 | Mitogen-activated protein kinase 1 | Fc1ccc(-c2n[nH]cc2-c2ccnc(NC3CCCCC3)c2)cc1 | 336.414 | 5.0224 | 53.6 | 4 | 25 | 2 | 3 | 0.702982 |
4fv1 | 1.99 | 2,012 | EK4 | A | 401 | ki | = | 83.2 | nM | -7.079877 | BindingDB | Ki=83.2nM | P28482 | Mitogen-activated protein kinase 1 | O=C(N[C@H](CO)c1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(C(F)(F)F)c2)c[nH]1 | 440.425 | 4.554 | 93.8 | 6 | 32 | 4 | 3 | 0.354292 |
4fv2 | 2.0 | 2,012 | EK5 | A | 401 | ki | = | 20.9 | nM | -7.679854 | BindingDB | Ki=20.9nM | P28482 | Mitogen-activated protein kinase 1 | O=C(NCc1ccc2c(c1)CCO2)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 | 418.884 | 4.5901 | 82.8 | 5 | 30 | 3 | 3 | 0.442958 |
4fv4 | 2.5 | 2,012 | EK7 | A | 401 | ki | = | 40 | nM | -7.39794 | BindingDB | Ki=40nM | P28482 | Mitogen-activated protein kinase 1 | CN(C)c1sc(C#N)c2c1-c1nc(Nc3cccc(O)c3)ncc1CC2 | 363.446 | 3.69058 | 85.07 | 3 | 26 | 2 | 7 | 0.738124 |
4fv5 | 2.4 | 2,012 | EK9 | A | 401 | ki | = | 20 | nM | -7.69897 | BindingDB | Ki=20nM | P28482 | Mitogen-activated protein kinase 1 | Cc1cnc(-c2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 | 398.466 | 3.91052 | 90.9 | 6 | 30 | 3 | 4 | 0.459235 |
4fv6 | 2.5 | 2,012 | E57 | A | 401 | ki | = | 2 | nM | -8.69897 | BindingDB | Ki=2nM | P28482 | Mitogen-activated protein kinase 1 | CC[C@@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1 | 443.935 | 3.07972 | 123.16 | 9 | 31 | 5 | 6 | 0.346052 |
4fv8 | 2.0 | 2,012 | E63 | A | 401 | ki | = | 15 | nM | -7.823909 | BindingDB | Ki=15nM | P28482 | Mitogen-activated protein kinase 1 | O=c1[nH][nH]c2cc(Nc3ncc(Nc4ccccc4)c(Nc4cc(C5CC5)n[nH]4)n3)ccc12 | 439.483 | 4.4775 | 139.2 | 7 | 33 | 6 | 7 | 0.219739 |
4fv9 | 2.11 | 2,012 | E71 | A | 401 | ki | = | 191 | nM | -6.718967 | BindingDB | Ki=191nM | P28482 | Mitogen-activated protein kinase 1 | Fc1cccc(-c2cnoc2-c2c[nH]c3ncc(-c4ccncc4)cc23)c1F | 374.35 | 5.2251 | 67.6 | 3 | 28 | 1 | 4 | 0.469798 |
4fvx | 2.0 | 2,013 | 2KJ | A | 803 | ki | = | 26 | uM | -4.585027 | MOAD | Ki=26.0uM | P29476 | Nitric oxide synthase, brain | CCONC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 219.265 | -4.6272 | 126.65 | 7 | 15 | 4 | 3 | 0.148183 |
4fvx | 2.0 | 2,013 | 2KJ | B | 803 | ki | = | 26 | uM | -4.585027 | MOAD | Ki=26.0uM | P29476 | Nitric oxide synthase, brain | CCONC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 219.265 | -4.6272 | 126.65 | 7 | 15 | 4 | 3 | 0.148183 |
4fvz | 1.99 | 2,013 | 4KJ | A | 804 | ki | = | 28 | uM | -4.552842 | MOAD | Ki=28.0uM | P29476 | Nitric oxide synthase, brain | CON(C)C(=[NH2+])/N=C/CC[C@H]([NH3+])C(=O)[O-] | 217.249 | -4.1939 | 118.19 | 5 | 15 | 2 | 3 | 0.275573 |
4fvz | 1.99 | 2,013 | 4KJ | B | 803 | ki | = | 28 | uM | -4.552842 | MOAD | Ki=28.0uM | P29476 | Nitric oxide synthase, brain | CON(C)C(=[NH2+])/N=C/CC[C@H]([NH3+])C(=O)[O-] | 217.249 | -4.1939 | 118.19 | 5 | 15 | 2 | 3 | 0.275573 |
4fw0 | 1.95 | 2,013 | 5KJ | A | 804 | ki | > | 10 | mM | -2 | MOAD | Ki>10.0mM | P29476 | Nitric oxide synthase, brain | CN(CCC[C@H]([NH3+])C(=O)[O-])C(=[NH2+])NO | 205.238 | -4.8473 | 128.86 | 5 | 14 | 4 | 3 | 0.203126 |
4fw0 | 1.95 | 2,013 | 5KJ | B | 804 | ki | > | 10 | mM | -2 | MOAD | Ki>10.0mM | P29476 | Nitric oxide synthase, brain | CN(CCC[C@H]([NH3+])C(=O)[O-])C(=[NH2+])NO | 205.238 | -4.8473 | 128.86 | 5 | 14 | 4 | 3 | 0.203126 |
4fw3 | 2.35 | 2,013 | L52 | A | 302 | kd | = | 58.6 | nM | -7.232102 | BindingDB | Kd=58.6nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | [NH3+]C[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO | 348.382 | -0.0645 | 106.07 | 4 | 26 | 4 | 3 | 0.35314 |
4fw3 | 2.35 | 2,013 | L52 | B | 301 | kd | = | 58.6 | nM | -7.232102 | BindingDB | Kd=58.6nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | [NH3+]C[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO | 348.382 | -0.0645 | 106.07 | 4 | 26 | 4 | 3 | 0.35314 |
4fw3 | 2.35 | 2,013 | L52 | C | 301 | kd | = | 58.6 | nM | -7.232102 | BindingDB | Kd=58.6nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | [NH3+]C[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO | 348.382 | -0.0645 | 106.07 | 4 | 26 | 4 | 3 | 0.35314 |
4fw3 | 2.35 | 2,013 | L52 | D | 302 | kd | = | 58.6 | nM | -7.232102 | BindingDB | Kd=58.6nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | [NH3+]C[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO | 348.382 | -0.0645 | 106.07 | 4 | 26 | 4 | 3 | 0.35314 |
4fw4 | 2.19 | 2,013 | 3P3 | A | 301 | kd | = | 8.35 | nM | -8.078314 | BindingDB | Kd=8.35nM | P47205,P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase,UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO | 362.385 | 1.0744 | 98.66 | 4 | 27 | 4 | 4 | 0.37152 |
4fw4 | 2.19 | 2,013 | 3P3 | B | 302 | kd | = | 8.35 | nM | -8.078314 | BindingDB | Kd=8.35nM | P47205,P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase,UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO | 362.385 | 1.0744 | 98.66 | 4 | 27 | 4 | 4 | 0.37152 |
4fw4 | 2.19 | 2,013 | 3P3 | C | 302 | kd | = | 8.35 | nM | -8.078314 | BindingDB | Kd=8.35nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO | 362.385 | 1.0744 | 98.66 | 4 | 27 | 4 | 4 | 0.37152 |
4fw4 | 2.19 | 2,013 | 3P3 | D | 302 | kd | = | 8.35 | nM | -8.078314 | BindingDB | Kd=8.35nM | P47205 | UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase | C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO | 362.385 | 1.0744 | 98.66 | 4 | 27 | 4 | 4 | 0.37152 |
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