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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6htt | 1.748 | 2,018 | GQZ | A | 504 | ic50 | = | 220 | nM | -6.657577 | MOAD | ic50=220.0nM | A5H660 | Histone deacetylase | O=C(NO)c1cccc(C(=O)Nc2ccccc2)c1 | 256.261 | 2.0579 | 78.43 | 3 | 19 | 3 | 3 | 0.580652 |
6htt | 1.748 | 2,018 | GQZ | B | 504 | ic50 | = | 220 | nM | -6.657577 | MOAD | ic50=220.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cccc(C(=O)Nc2ccccc2)c1 | 256.261 | 2.0579 | 78.43 | 3 | 19 | 3 | 3 | 0.580652 |
6htt | 1.748 | 2,018 | GQZ | C | 504 | ic50 | = | 220 | nM | -6.657577 | MOAD | ic50=220.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cccc(C(=O)Nc2ccccc2)c1 | 256.261 | 2.0579 | 78.43 | 3 | 19 | 3 | 3 | 0.580652 |
6htt | 1.748 | 2,018 | GQZ | D | 505 | ic50 | = | 220 | nM | -6.657577 | MOAD | ic50=220.0nM | A5H660 | Histone deacetylase | O=C(NO)c1cccc(C(=O)Nc2ccccc2)c1 | 256.261 | 2.0579 | 78.43 | 3 | 19 | 3 | 3 | 0.580652 |
6hty | 2.22 | 2,019 | GRH | B | 501 | ic50 | = | 1,242 | nM | -5.905878 | MOAD | ic50=1242.0nM | null | null | C[C@@H](C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(S(N)(=O)=O)c1)c1ccccc1 | 430.913 | 4.5219 | 98.49 | 6 | 29 | 2 | 4 | 0.600041 |
6htz | 1.841 | 2,018 | GRK | A | 504 | ic50 | = | 183 | nM | -6.737549 | MOAD | ic50=183.0nM | A5H660 | Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)Cc1ccccc1 | 300.314 | 1.9954 | 87.66 | 5 | 22 | 3 | 4 | 0.581913 |
6htz | 1.841 | 2,018 | GRK | B | 504 | ic50 | = | 183 | nM | -6.737549 | MOAD | ic50=183.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)Cc1ccccc1 | 300.314 | 1.9954 | 87.66 | 5 | 22 | 3 | 4 | 0.581913 |
6htz | 1.841 | 2,018 | GRK | C | 504 | ic50 | = | 183 | nM | -6.737549 | MOAD | ic50=183.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)Cc1ccccc1 | 300.314 | 1.9954 | 87.66 | 5 | 22 | 3 | 4 | 0.581913 |
6htz | 1.841 | 2,018 | GRK | D | 504 | ic50 | = | 183 | nM | -6.737549 | MOAD | ic50=183.0nM | A5H660 | Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)Cc1ccccc1 | 300.314 | 1.9954 | 87.66 | 5 | 22 | 3 | 4 | 0.581913 |
6hu0 | 1.746 | 2,018 | T86 | A | 504 | ic50 | = | 122 | nM | -6.91364 | MOAD | ic50=122.0nM | A5H660 | Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl | 355.177 | 3.3733 | 87.66 | 4 | 23 | 3 | 4 | 0.579669 |
6hu0 | 1.746 | 2,018 | T86 | B | 504 | ic50 | = | 122 | nM | -6.91364 | MOAD | ic50=122.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl | 355.177 | 3.3733 | 87.66 | 4 | 23 | 3 | 4 | 0.579669 |
6hu0 | 1.746 | 2,018 | T86 | C | 504 | ic50 | = | 122 | nM | -6.91364 | MOAD | ic50=122.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl | 355.177 | 3.3733 | 87.66 | 4 | 23 | 3 | 4 | 0.579669 |
6hu0 | 1.746 | 2,018 | T86 | D | 504 | ic50 | = | 122 | nM | -6.91364 | MOAD | ic50=122.0nM | A5H660 | Histone deacetylase | COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl | 355.177 | 3.3733 | 87.66 | 4 | 23 | 3 | 4 | 0.579669 |
6hu1 | 1.996 | 2,018 | GT2 | A | 504 | ic50 | = | 191 | nM | -6.718967 | MOAD | ic50=191.0nM | A5H660 | Histone deacetylase | O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1 | 359.596 | 4.0181 | 78.43 | 3 | 22 | 3 | 3 | 0.571943 |
6hu1 | 1.996 | 2,018 | GT2 | B | 504 | ic50 | = | 191 | nM | -6.718967 | MOAD | ic50=191.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1 | 359.596 | 4.0181 | 78.43 | 3 | 22 | 3 | 3 | 0.571943 |
6hu1 | 1.996 | 2,018 | GT2 | C | 504 | ic50 | = | 191 | nM | -6.718967 | MOAD | ic50=191.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1 | 359.596 | 4.0181 | 78.43 | 3 | 22 | 3 | 3 | 0.571943 |
6hu1 | 1.996 | 2,018 | GT2 | D | 504 | ic50 | = | 191 | nM | -6.718967 | MOAD | ic50=191.0nM | A5H660 | Histone deacetylase | O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1 | 359.596 | 4.0181 | 78.43 | 3 | 22 | 3 | 3 | 0.571943 |
6hu2 | 1.986 | 2,018 | T34 | A | 504 | ic50 | = | 1,260 | nM | -5.899629 | MOAD | ic50=1260.0nM | A5H660 | Histone deacetylase | Cc1ccc(C(=O)NO)cc1NCc1ccccc1 | 256.305 | 2.72612 | 61.36 | 4 | 19 | 3 | 3 | 0.581972 |
6hu2 | 1.986 | 2,018 | T34 | B | 504 | ic50 | = | 1,260 | nM | -5.899629 | MOAD | ic50=1260.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | Cc1ccc(C(=O)NO)cc1NCc1ccccc1 | 256.305 | 2.72612 | 61.36 | 4 | 19 | 3 | 3 | 0.581972 |
6hu2 | 1.986 | 2,018 | T34 | C | 504 | ic50 | = | 1,260 | nM | -5.899629 | MOAD | ic50=1260.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | Cc1ccc(C(=O)NO)cc1NCc1ccccc1 | 256.305 | 2.72612 | 61.36 | 4 | 19 | 3 | 3 | 0.581972 |
6hu2 | 1.986 | 2,018 | T34 | D | 504 | ic50 | = | 1,260 | nM | -5.899629 | MOAD | ic50=1260.0nM | A5H660 | Histone deacetylase | Cc1ccc(C(=O)NO)cc1NCc1ccccc1 | 256.305 | 2.72612 | 61.36 | 4 | 19 | 3 | 3 | 0.581972 |
6hu3 | 1.655 | 2,018 | GRZ | A | 504 | ic50 | = | 504 | nM | -6.297569 | MOAD | ic50=504.0nM | A5H660 | Histone deacetylase | O=C(NO)c1cn(-c2cc(Cl)ccc2Oc2ccc(F)cc2)nn1 | 348.721 | 2.9711 | 89.27 | 4 | 24 | 2 | 6 | 0.558626 |
6hu3 | 1.655 | 2,018 | GRZ | B | 504 | ic50 | = | 504 | nM | -6.297569 | MOAD | ic50=504.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cn(-c2cc(Cl)ccc2Oc2ccc(F)cc2)nn1 | 348.721 | 2.9711 | 89.27 | 4 | 24 | 2 | 6 | 0.558626 |
6hu3 | 1.655 | 2,018 | GRZ | C | 504 | ic50 | = | 504 | nM | -6.297569 | MOAD | ic50=504.0nM | A5H660,A5H660 | Histone deacetylase,Histone deacetylase | O=C(NO)c1cn(-c2cc(Cl)ccc2Oc2ccc(F)cc2)nn1 | 348.721 | 2.9711 | 89.27 | 4 | 24 | 2 | 6 | 0.558626 |
6hu3 | 1.655 | 2,018 | GRZ | D | 504 | ic50 | = | 504 | nM | -6.297569 | MOAD | ic50=504.0nM | A5H660 | Histone deacetylase | O=C(NO)c1cn(-c2cc(Cl)ccc2Oc2ccc(F)cc2)nn1 | 348.721 | 2.9711 | 89.27 | 4 | 24 | 2 | 6 | 0.558626 |
6hvh | 2.36 | 2,018 | GV2 | A | 601 | ic50 | = | 0.047 | uM | -7.327902 | MOAD | ic50=0.047uM | Q16875 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NC4CCOCC4)cc4nccnc34)cc21 | 478.556 | 4.8359 | 93.96 | 5 | 36 | 2 | 7 | 0.375616 |
6hvi | 1.96 | 2,018 | GV5 | A | 601 | ic50 | = | 0.38 | uM | -6.420216 | MOAD | ic50=0.38uM | Q16875 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | CN(C)c1cccc(-c2cc(Nc3cnccc3S(C)(=O)=O)cc3nccnc23)c1 | 419.51 | 3.9049 | 88.08 | 5 | 30 | 1 | 7 | 0.524673 |
6hvj | 2.28 | 2,018 | GV8 | A | 601 | ic50 | = | 0.028 | uM | -7.552842 | MOAD | ic50=0.028uM | Q16875 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | Cc1coc2ccc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc12 | 430.489 | 4.89352 | 97.98 | 4 | 31 | 1 | 7 | 0.433202 |
6hwo | 1.99 | 2,019 | FFZ | A | 513 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccccc1 | 455.558 | 3.9002 | 71 | 5 | 34 | 1 | 4 | 0.549149 |
6hwo | 1.99 | 2,019 | FFZ | B | 512 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccccc1 | 455.558 | 3.9002 | 71 | 5 | 34 | 1 | 4 | 0.549149 |
6hwo | 1.99 | 2,019 | FFZ | C | 510 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccccc1 | 455.558 | 3.9002 | 71 | 5 | 34 | 1 | 4 | 0.549149 |
6hwo | 1.99 | 2,019 | FFZ | D | 515 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccccc1 | 455.558 | 3.9002 | 71 | 5 | 34 | 1 | 4 | 0.549149 |
6hwu | 2.3 | 2,019 | GE5 | A | 404 | ic50 | = | 54.7 | nM | -7.262013 | MOAD | ic50=54.7nM | Q16539 | Mitogen-activated protein kinase 14 | COc1ccc(OC)c(CCC(=O)Nc2cc(-c3sc(N=Nc4ccccc4)nc3-c3ccc(F)cc3)ccn2)c1 | 567.646 | 8.0151 | 98.06 | 10 | 41 | 1 | 8 | 0.172395 |
6hwv | 1.7 | 2,019 | GEW | A | 404 | ic50 | = | 115 | nM | -6.939302 | MOAD | ic50=115.0nM | Q16539 | Mitogen-activated protein kinase 14 | COc1ccc(OC)c(CCC(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(/N=N/c4ccc(F)cc4)n3C)ccn2)c1 | 582.611 | 7.4312 | 102.99 | 10 | 43 | 1 | 8 | 0.172566 |
6hx1 | 2.14 | 2,019 | GXK | A | 1001 | ic50 | = | 1.6 | uM | -5.79588 | MOAD | ic50=1.6uM | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | Clc1cc(NCC2CC2)c2ncc(-c3ccc4n[nH]cc4c3)n2n1 | 338.802 | 3.7479 | 70.9 | 4 | 24 | 2 | 5 | 0.594236 |
6hxd | 1.119 | 2,019 | 6YP | A | 305 | ki | = | 0.005 | nM | -11.30103 | BindingDB | Ki=0.005nM | P00918 | Carbonic anhydrase 2 | CCCCc1ccc(S(N)(=O)=O)cc1 | 213.302 | 1.6766 | 60.16 | 4 | 14 | 1 | 2 | 0.826745 |
6hzu | 2.2 | 2,019 | GYQ | A | 1201 | ic50 | = | 5.5 | nM | -8.259637 | MOAD | ic50=5.5nM | P23458 | Tyrosine-protein kinase JAK1 | N#CC[C@H]1CC[C@H](n2c(=O)[nH]c3cnc(N=C4C=CC=NC4=O)nc32)CC1 | 363.381 | 2.00428 | 129.15 | 3 | 27 | 1 | 7 | 0.891354 |
6hzu | 2.2 | 2,019 | GYQ | B | 1201 | ic50 | = | 5.5 | nM | -8.259637 | MOAD | ic50=5.5nM | P23458 | Tyrosine-protein kinase JAK1 | N#CC[C@H]1CC[C@H](n2c(=O)[nH]c3cnc(N=C4C=CC=NC4=O)nc32)CC1 | 363.381 | 2.00428 | 129.15 | 3 | 27 | 1 | 7 | 0.891354 |
6hzv | 2.46 | 2,019 | GYW | A | 1101 | ic50 | = | 59 | nM | -7.229148 | MOAD | ic50=59.0nM | P52333,P52333 | Tyrosine-protein kinase JAK3,Tyrosine-protein kinase JAK3 | N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCO)n2c1 | 405.418 | 1.12318 | 123.26 | 4 | 30 | 1 | 10 | 0.539589 |
6hzv | 2.46 | 2,019 | GYW | B | 1101 | ic50 | = | 59 | nM | -7.229148 | MOAD | ic50=59.0nM | P52333,P52333 | Tyrosine-protein kinase JAK3,Tyrosine-protein kinase JAK3 | N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCO)n2c1 | 405.418 | 1.12318 | 123.26 | 4 | 30 | 1 | 10 | 0.539589 |
6hzv | 2.46 | 2,019 | GYW | C | 1101 | ic50 | = | 59 | nM | -7.229148 | MOAD | ic50=59.0nM | P52333,P52333 | Tyrosine-protein kinase JAK3,Tyrosine-protein kinase JAK3 | N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCO)n2c1 | 405.418 | 1.12318 | 123.26 | 4 | 30 | 1 | 10 | 0.539589 |
6hzv | 2.46 | 2,019 | GYW | D | 1101 | ic50 | = | 59 | nM | -7.229148 | MOAD | ic50=59.0nM | P52333 | Tyrosine-protein kinase JAK3 | N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCO)n2c1 | 405.418 | 1.12318 | 123.26 | 4 | 30 | 1 | 10 | 0.539589 |
6hzy | 1.7 | 2,019 | GYZ | A | 512 | ki | = | 121 | uM | -3.917215 | MOAD | Ki=121.0uM | Q8A3I4 | Alpha-L-fucosidase | C[C@@H]1O/C(=N\OC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O | 296.279 | 0.05 | 120.61 | 2 | 21 | 4 | 7 | 0.451878 |
6hzy | 1.7 | 2,019 | GYZ | B | 607 | ki | = | 121 | uM | -3.917215 | MOAD | Ki=121.0uM | Q8A3I4 | Alpha-L-fucosidase | C[C@@H]1O/C(=N\OC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O | 296.279 | 0.05 | 120.61 | 2 | 21 | 4 | 7 | 0.451878 |
6i0b | 2.384 | 2,019 | 9A5 | A | 613 | ic50 | = | 9.1 | nM | -8.040959 | MOAD | ic50=9.1nM | P06276 | Cholinesterase | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2 | 519.113 | 5.19 | 97.45 | 11 | 37 | 4 | 3 | 0.205595 |
6i0j | 1.35 | 2,019 | GZE | A | 306 | ki | = | 49 | nM | -7.309804 | BindingDB | Ki=49nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 | 409.773 | 3.5851 | 110.52 | 4 | 26 | 3 | 4 | 0.716184 |
6i0j | 1.35 | 2,019 | GZE | B | 303 | ki | = | 49 | nM | -7.309804 | BindingDB | Ki=49nM | P00915 | Carbonic anhydrase 1 | NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 | 409.773 | 3.5851 | 110.52 | 4 | 26 | 3 | 4 | 0.716184 |
6i0z | 1.77 | 2,019 | GZQ | A | 501 | kd | = | 92 | uM | -4.036212 | MOAD | Kd=92.0uM | Q16658 | Fascin | CC(=O)N(C)c1ccc(Cl)cc1Cl | 218.083 | 2.9761 | 20.31 | 1 | 13 | 0 | 1 | 0.708987 |
6i0z | 1.77 | 2,019 | GZQ | B | 501 | kd | = | 92 | uM | -4.036212 | MOAD | Kd=92.0uM | Q16658 | Fascin | CC(=O)N(C)c1ccc(Cl)cc1Cl | 218.083 | 2.9761 | 20.31 | 1 | 13 | 0 | 1 | 0.708987 |
6i10 | 2.1 | 2,019 | GZK | A | 501 | kd | = | 29.5 | uM | -4.530178 | MOAD | Kd=29.5uM | Q16658 | Fascin | O=c1c2cnn([C@@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)c(Cl)c1 | 413.286 | 2.3077 | 86.85 | 3 | 26 | 0 | 7 | 0.657891 |
6i11 | 1.67 | 2,019 | H0H | A | 502 | kd | = | 29.3 | uM | -4.533132 | MOAD | Kd=29.3uM | Q16658 | Fascin | Cn1cc(NC(=O)c2cn(Cc3ccccc3)c(=O)c3ccccc23)cn1 | 358.401 | 3.0356 | 68.92 | 4 | 27 | 1 | 5 | 0.609605 |
6i12 | 1.65 | 2,019 | H08 | A | 502 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q16658 | Fascin | Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cn1 | 392.846 | 3.689 | 68.92 | 4 | 28 | 1 | 5 | 0.57553 |
6i13 | 1.79 | 2,019 | H0Q | A | 505 | kd | = | 7.6 | uM | -5.119186 | MOAD | Kd=7.6uM | Q16658 | Fascin | Cn1cc(NC(=O)c2cn(Cc3cccc(Cl)c3)c(=O)c3ccccc23)cn1 | 392.846 | 3.689 | 68.92 | 4 | 28 | 1 | 5 | 0.57553 |
6i14 | 1.73 | 2,019 | GZN | A | 502 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | Q16658 | Fascin | Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3ccccc23)cn1 | 427.291 | 4.3424 | 68.92 | 4 | 29 | 1 | 5 | 0.526932 |
6i16 | 2.0 | 2,019 | H0B | A | 502 | kd | >= | 100,000 | nM | -4 | BindingDB | Kd=>100000nM | Q16658 | Fascin | Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cccnc23)cn1 | 428.279 | 3.7374 | 81.81 | 4 | 29 | 1 | 6 | 0.537159 |
6i17 | 1.56 | 2,019 | GZW | A | 503 | kd | = | 0.25 | uM | -6.60206 | MOAD | Kd=0.25uM | Q16658 | Fascin | Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cnc(C4CC[NH2+]CC4)cc23)cn1 | 512.421 | 3.1782 | 98.42 | 5 | 35 | 2 | 6 | 0.429372 |
6i18 | 1.49 | 2,019 | H0N | A | 507 | kd | = | 85 | nM | -7.070581 | MOAD | Kd=85.0nM | Q16658 | Fascin | O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CC[NH2+]CC3)c12 | 498.394 | 3.0987 | 98.42 | 5 | 34 | 2 | 6 | 0.442024 |
6i2f | 1.198 | 2,019 | 3W6 | A | 306 | ki | = | 13 | nM | -7.886057 | BindingDB | Ki=13nM | P00918 | Carbonic anhydrase 2 | CCCOc1ccc(S(N)(=O)=O)cc1 | 215.274 | 1.1228 | 69.39 | 4 | 14 | 1 | 3 | 0.817897 |
6i3e | 1.07 | 2,019 | H1Z | A | 309 | ki | = | 7.3 | nM | -8.136677 | BindingDB | Ki=7.3nM | P00918 | Carbonic anhydrase 2 | CCCCOc1ccc(S(N)(=O)=O)cc1 | 229.301 | 1.5129 | 69.39 | 5 | 15 | 1 | 3 | 0.778005 |
6i3u | 2.09 | 2,019 | H2E | A | 901 | ic50 | = | 0.0006 | uM | -9.221849 | MOAD | ic50=0.0006uM | Q8NEB9 | Phosphatidylinositol 3-kinase catalytic subunit type 3 | C[C@H](C[NH+]1CCOCC1)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2 | 521.659 | 2.8812 | 65.58 | 6 | 37 | 1 | 7 | 0.418677 |
6i4b | 1.98 | 2,018 | E2N | A | 603 | ic50 | = | 2.8 | uM | -5.552842 | MOAD | ic50=2.8uM | Q08210 | Dihydroorotate dehydrogenase | Cn1nc(O)c(C(=O)[O-])c1COc1cccc(C(F)(F)F)c1 | 315.227 | 1.087 | 87.41 | 4 | 22 | 1 | 6 | 0.912243 |
6i4b | 1.98 | 2,018 | E2N | B | 603 | ic50 | = | 2.8 | uM | -5.552842 | MOAD | ic50=2.8uM | Q08210 | Dihydroorotate dehydrogenase | Cn1nc(O)c(C(=O)[O-])c1COc1cccc(C(F)(F)F)c1 | 315.227 | 1.087 | 87.41 | 4 | 22 | 1 | 6 | 0.912243 |
6i55 | 1.98 | 2,018 | DZB | A | 603 | ic50 | = | 12 | uM | -4.920819 | MOAD | ic50=12.0uM | Q54A96 | Dihydroorotate dehydrogenase | O=C(NCC(c1ccccc1)c1ccccc1)c1nsnc1O | 325.393 | 2.8056 | 75.11 | 5 | 23 | 2 | 5 | 0.756226 |
6i55 | 1.98 | 2,018 | DZB | B | 601 | ic50 | = | 12 | uM | -4.920819 | MOAD | ic50=12.0uM | Q54A96 | Dihydroorotate dehydrogenase | O=C(NCC(c1ccccc1)c1ccccc1)c1nsnc1O | 325.393 | 2.8056 | 75.11 | 5 | 23 | 2 | 5 | 0.756226 |
6i5g | 2.0 | 2,019 | PTG | A | 607 | ki | = | 8.56 | uM | -5.067526 | MOAD | Ki=8.56uM | P34913 | Bifunctional epoxide hydrolase 2 | CCCCCC=CC=C1C(=O)C=C[C@@H]1C/C=C/CCCC(=O)[O-] | 315.433 | 3.6709 | 57.2 | 11 | 23 | 0 | 3 | 0.331934 |
6i5g | 2.0 | 2,019 | PTG | B | 607 | ki | = | 8.56 | uM | -5.067526 | MOAD | Ki=8.56uM | P34913 | Bifunctional epoxide hydrolase 2 | CCCCCC=CC=C1C(=O)C=C[C@@H]1C/C=C/CCCC(=O)[O-] | 315.433 | 3.6709 | 57.2 | 11 | 23 | 0 | 3 | 0.331934 |
6i5y | 1.9 | 2,019 | YSA | A | 501 | ki | = | 2.9 | nM | -8.537602 | BindingDB | Ki=2.9nM | P0AGJ9 | Tyrosine--tRNA ligase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@@H](O)[C@H]1O | 510.509 | -3.0359 | 239.65 | 8 | 35 | 6 | 13 | 0.177228 |
6i5y | 1.9 | 2,019 | YSA | B | 501 | ki | = | 2.9 | nM | -8.537602 | BindingDB | Ki=2.9nM | P0AGJ9 | Tyrosine--tRNA ligase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@@H](O)[C@H]1O | 510.509 | -3.0359 | 239.65 | 8 | 35 | 6 | 13 | 0.177228 |
6i61 | 1.65 | 2,019 | H3W | A | 501 | kd | = | 569 | nM | -6.244888 | MOAD | Kd=569.0nM | P62508 | Estrogen-related receptor gamma | CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 242.318 | 3.8138 | 40.46 | 3 | 18 | 2 | 2 | 0.858729 |
6i62 | 1.65 | 2,019 | 27N | A | 501 | kd | = | 157.3 | nM | -6.803271 | MOAD | Kd=157.3nM | P62508 | Estrogen-related receptor gamma | Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1 | 317.599 | 4.5999 | 40.46 | 2 | 19 | 2 | 2 | 0.794714 |
6i63 | 2.229 | 2,019 | 2OH | A | 501 | kd | = | 98 | nM | -7.008774 | MOAD | Kd=98.0nM | P62508 | Estrogen-related receptor gamma | CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 228.291 | 3.4237 | 40.46 | 2 | 17 | 2 | 2 | 0.826381 |
6i64 | 1.91 | 2,019 | H48 | A | 501 | kd | = | 48.7 | nM | -7.312471 | MOAD | Kd=48.7nM | P62508 | Estrogen-related receptor gamma | CC(c1ccc(O)cc1)c1ccc(O)cc1 | 214.264 | 3.2496 | 40.46 | 2 | 16 | 2 | 2 | 0.805182 |
6i65 | 1.5 | 2,019 | H3Z | A | 501 | kd | = | 390.4 | nM | -6.40849 | MOAD | Kd=390.4nM | P62508 | Estrogen-related receptor gamma | CC(C)c1ccc(O)cc1 | 136.194 | 2.5156 | 20.23 | 1 | 10 | 1 | 1 | 0.628547 |
6i66 | 1.6 | 2,019 | H4Q | A | 501 | kd | = | 182.5 | nM | -6.738737 | MOAD | Kd=182.5nM | P62508 | Estrogen-related receptor gamma | CC[C@@H](C)c1ccc(O)cc1 | 150.221 | 2.9057 | 20.23 | 2 | 11 | 1 | 1 | 0.68686 |
6i67 | 1.75 | 2,019 | H42 | A | 501 | kd | = | 201.4 | nM | -6.695941 | MOAD | Kd=201.4nM | P62508 | Estrogen-related receptor gamma | Oc1ccc2c(c1)CCCC2 | 148.205 | 2.271 | 20.23 | 0 | 11 | 1 | 1 | 0.598034 |
6i6p | 1.62 | 2,019 | H4T | A | 302 | ic50 | = | 0.58 | uM | -6.236572 | MOAD | ic50=0.58uM | P35270,P35270 | Sepiapterin reductase,Sepiapterin reductase | O=C(c1c(O)cc(Cl)cc1Cl)N1CCC2(CCC2)C1 | 300.185 | 3.7152 | 40.54 | 1 | 19 | 1 | 2 | 0.858498 |
6i6p | 1.62 | 2,019 | H4T | B | 302 | ic50 | = | 0.58 | uM | -6.236572 | MOAD | ic50=0.58uM | P35270,P35270 | Sepiapterin reductase,Sepiapterin reductase | O=C(c1c(O)cc(Cl)cc1Cl)N1CCC2(CCC2)C1 | 300.185 | 3.7152 | 40.54 | 1 | 19 | 1 | 2 | 0.858498 |
6i6z | 1.72 | 2,018 | TJE | A | 501 | ki | = | 0.53 | nM | -9.275724 | BindingDB | Ki=0.530000nM | P15085,P15085 | Carboxypeptidase A1,Carboxypeptidase A1 | CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)[P@](=O)([O-])C[C@@H](CCc1ccccc1)C(=O)[O-] | 488.477 | 0.5389 | 158.69 | 12 | 34 | 3 | 7 | 0.367805 |
6i6z | 1.72 | 2,018 | TJE | B | 501 | ki | = | 0.53 | nM | -9.275724 | BindingDB | Ki=0.530000nM | P15085,P15085 | Carboxypeptidase A1,Carboxypeptidase A1 | CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)[P@](=O)([O-])C[C@@H](CCc1ccccc1)C(=O)[O-] | 488.477 | 0.5389 | 158.69 | 12 | 34 | 3 | 7 | 0.367805 |
6i74 | 0.959 | 2,019 | H5Z | A | 901 | kd | = | 3.4 | uM | -5.468521 | MOAD | Kd=3.4uM | P17931 | Galectin-3 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4c(F)c(F)c(F)c(F)c4F)nn3)[C@H]2O)cc1 | 503.449 | 2.72142 | 100.63 | 5 | 34 | 3 | 8 | 0.279764 |
6i75 | 1.171 | 2,019 | H5T | A | 301 | kd | = | 23 | uM | -4.638272 | MOAD | Kd=23.0uM | P17931 | Galectin-3 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4c(F)c(F)c(O)c(F)c4F)nn3)[C@H]2O)cc1 | 501.458 | 2.28792 | 120.86 | 5 | 34 | 4 | 9 | 0.310601 |
6i76 | 1.2 | 2,019 | H5N | A | 301 | kd | = | 8.5 | uM | -5.070581 | MOAD | Kd=8.5uM | P17931 | Galectin-3 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4c(F)c(F)c(N=[N+]=N)c(F)c4F)nn3)[C@H]2O)cc1 | 527.48 | 2.76419 | 150.94 | 6 | 36 | 4 | 10 | 0.16657 |
6i77 | 1.219 | 2,019 | H5Q | A | 301 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | P17931 | Galectin-3 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4c(F)c(F)c(N)c(F)c4F)nn3)[C@H]2O)cc1 | 500.474 | 2.16452 | 126.65 | 5 | 34 | 4 | 9 | 0.238624 |
6i78 | 1.15 | 2,019 | H5H | A | 301 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | P17931 | Galectin-3 | CNc1c(F)c(F)c(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](Sc4ccc(C)cc4)[C@@H]3O)nn2)c(F)c1F | 514.501 | 2.62402 | 112.66 | 6 | 35 | 4 | 9 | 0.293531 |
6i7w | 1.8 | 2,019 | H6Z | A | 602 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | Q52012 | ABC transporter, substrate binding protein (Agrocinopines A and B) | C[C@H](O[P@](=O)([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O)C(O)O | 333.206 | -4.0129 | 189.2 | 6 | 21 | 6 | 11 | 0.205 |
6i7w | 1.8 | 2,019 | H6Q | A | 601 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | Q52012 | ABC transporter, substrate binding protein (Agrocinopines A and B) | C[C@H](O[P@](=O)([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(O)O | 333.206 | -4.0129 | 189.2 | 6 | 21 | 6 | 11 | 0.205 |
6i82 | 2.05 | 2,020 | H6W | A | 1101 | ic50 | = | 0.019 | uM | -7.721246 | MOAD | ic50=0.019uM | P07949 | Proto-oncogene tyrosine-protein kinase receptor Ret | C[NH+](C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1 | 340.407 | 1.0715 | 65.12 | 6 | 25 | 2 | 6 | 0.657416 |
6i82 | 2.05 | 2,020 | H6W | B | 1102 | ic50 | = | 0.019 | uM | -7.721246 | MOAD | ic50=0.019uM | P07949 | Proto-oncogene tyrosine-protein kinase receptor Ret | C[NH+](C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1 | 340.407 | 1.0715 | 65.12 | 6 | 25 | 2 | 6 | 0.657416 |
6i83 | 1.88 | 2,020 | H72 | A | 1101 | ic50 | = | 0.025 | uM | -7.60206 | MOAD | ic50=0.025uM | P07949 | Proto-oncogene tyrosine-protein kinase receptor Ret | NC(=O)c1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1 | 344.378 | 2.5023 | 98.2 | 5 | 26 | 2 | 6 | 0.579511 |
6i8b | 1.76 | 2,018 | H7T | B | 301 | kd | = | 111 | nM | -6.954677 | BindingDB | Kd=111nM,EC50=270nM,IC50=33nM | Q9Y657 | Spindlin-1 | CC1(C)C(N)=[NH+]c2cc(OCCC[N@@H+]3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CC[NH+]7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21 | 742.002 | 0.7239 | 127.58 | 17 | 54 | 4 | 8 | 0.150454 |
6i8b | 1.76 | 2,018 | H7T | E | 302 | kd | = | 111 | nM | -6.954677 | BindingDB | Kd=111nM,EC50=270nM,IC50=33nM | Q9Y657,Q9Y657 | Spindlin-1,Spindlin-1 | CC1(C)C(N)=[NH+]c2cc(OCCC[N@@H+]3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CC[NH+]7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21 | 742.002 | 0.7239 | 127.58 | 17 | 54 | 4 | 8 | 0.150454 |
6i8l | 1.58 | 2,018 | H7Q | B | 304 | ic50 | = | 390 | nM | -6.408935 | BindingDB | IC50=390nM | Q9Y657 | Spindlin-1 | NC1=[NH+]c2cc(OCCC[NH+]3Cc4ccccc4C3)c(OCC3CC3)cc2C12CCCC2 | 433.596 | 1.7377 | 62.89 | 8 | 32 | 3 | 3 | 0.555979 |
6i8y | 1.52 | 2,018 | 2OD | A | 302 | kd | = | 110 | nM | -6.958607 | BindingDB | Kd=110nM,IC50=186nM | Q9Y657 | Spindlin-1 | COc1cc2c(cc1OCCC[NH+]1CCCC1)[NH+]=C(N)C21CCC1 | 331.46 | -0.3526 | 62.89 | 6 | 24 | 3 | 3 | 0.624473 |
6i8y | 1.52 | 2,018 | 2OD | A | 301 | kd | = | 110 | nM | -6.958607 | BindingDB | Kd=110nM,IC50=186nM | Q9Y657 | Spindlin-1 | COc1cc2c(cc1OCCC[NH+]1CCCC1)[NH+]=C(N)C21CCC1 | 331.46 | -0.3526 | 62.89 | 6 | 24 | 3 | 3 | 0.624473 |
6i8z | 1.99 | 2,019 | H82 | A | 701 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | Q05397 | Focal adhesion kinase 1 | COc1cc(C(=O)N[C@H]2CC[N@H+](C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 | 556.565 | 3.5757 | 106.88 | 7 | 40 | 3 | 7 | 0.408613 |
6ibx | 2.11 | 2,019 | H9Z | A | 501 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | Q16875 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)N[C@H]4CCC[N@H+](C)C4)cc4nccnc34)cc21 | 492.607 | 3.334 | 89.17 | 5 | 37 | 3 | 6 | 0.350295 |
6iby | 2.51 | 2,019 | HAT | A | 501 | ic50 | = | 8,280 | nM | -5.08197 | BindingDB | IC50=8280nM | Q16875 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)N[C@H]4CC[N@H+](C)C4)cc4nccnc34)cc21 | 478.58 | 2.9439 | 89.17 | 5 | 36 | 3 | 6 | 0.361526 |
6ibz | 2.44 | 2,019 | HAW | A | 503 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | Q16875 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCc4cncnc4)cc4nccnc34)cc21 | 521.606 | 4.8006 | 114.69 | 7 | 38 | 2 | 8 | 0.310081 |
6ic0 | 2.6 | 2,019 | HAK | A | 501 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | Q16875 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)Nc4cncnc4)cc4nccnc34)cc21 | 472.512 | 4.9694 | 110.51 | 5 | 36 | 2 | 8 | 0.36443 |
6ic2 | 1.15 | 2,019 | BBJ | A | 302 | ki | = | 917.4 | nM | -6.037441 | MOAD | Ki=917.4nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)NCCNc1nonc1/C(=N\O)Nc1ccc(F)c(Br)c1 | 438.239 | 0.4241 | 167.76 | 7 | 25 | 5 | 8 | 0.136321 |
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