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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1sg0 | 1.5 | 2,005 | STL | A | 501 | kd | = | 35 | nM | -7.455932 | MOAD | Kd=35.0nM | P16083,P16083 | NRH dehydrogenase [quinone] 2,NRH dehydrogenase [quinone] 2 | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 228.247 | 2.9738 | 60.69 | 2 | 17 | 3 | 3 | 0.692341 |
1sg0 | 1.5 | 2,005 | STL | B | 502 | kd | = | 35 | nM | -7.455932 | MOAD | Kd=35.0nM | P16083,P16083 | NRH dehydrogenase [quinone] 2,NRH dehydrogenase [quinone] 2 | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 228.247 | 2.9738 | 60.69 | 2 | 17 | 3 | 3 | 0.692341 |
1sgu | 1.9 | 2,004 | MK1 | B | 2632 | ki | = | 4,235 | nM | -5.373147 | MOAD | Ki=4235.0nM | P03367,P03367 | POL polyprotein,POL polyprotein | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 614.811 | 1.4498 | 119.23 | 11 | 45 | 5 | 6 | 0.223265 |
1sh9 | 2.5 | 2,004 | RIT | B | 301 | ki | = | 932 | nM | -6.030584 | MOAD | Ki=932.0nM | P03367,P03367 | POL polyprotein,POL polyprotein | 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 |
1siv | 2.5 | 1,994 | PSI | B | 100 | ki | = | 8.4 | nM | -8.075721 | MOAD | Ki=8.4nM | P05896,P05896 | SIV PROTEASE,SIV PROTEASE | COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C | 578.731 | -0.5553 | 190.57 | 16 | 41 | 6 | 7 | 0.141728 |
1sj0 | 1.9 | 2,004 | E4D | A | 600 | ic50 | = | 0.8 | nM | -9.09691 | MOAD | ic50=0.8nM | P03372 | Estrogen receptor | Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[NH+]3CCCCC3)cc2)cc1 | 464.607 | 4.5125 | 63.36 | 6 | 33 | 3 | 5 | 0.500992 |
1skj | 2.0 | 1,998 | UR2 | A | 113 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P00524 | PP60 V-SRC TYROSINE KINASE TRANSFORMING PROTEIN | CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)[O-])NC(=O)N(CC(=O)[O-])Cc1ccc(OP(=O)([O-])[O-])cc1 | 567.532 | -1.1268 | 205.33 | 15 | 39 | 1 | 10 | 0.252481 |
1sl3 | 1.81 | 2,004 | 170 | A | 1001 | ki | = | 1.4 | pM | -11.853872 | MOAD | Ki=1.4pM | P00734 | thrombin | O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1-n1cnnn1 | 552.329 | 1.6795 | 146.56 | 9 | 37 | 2 | 10 | 0.235693 |
1sm2 | 2.3 | 2,004 | STU | A | 301 | ki | < | 10 | nM | -8 | MOAD | Ki<10.0nM | Q08881 | Tyrosine-protein kinase ITK/TSK | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
1sm2 | 2.3 | 2,004 | STU | B | 621 | ki | < | 10 | nM | -8 | MOAD | Ki<10.0nM | Q08881 | Tyrosine-protein kinase ITK/TSK | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
1so2 | 2.4 | 2,004 | 666 | A | 461 | ic50 | = | 0.27 | nM | -9.568636 | MOAD | ic50=0.27nM | Q13370 | cGMP-inhibited 3',5'-cyclic phosphodiesterase B | C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1 | 513.379 | 4.813 | 70.56 | 5 | 30 | 2 | 4 | 0.564197 |
1so2 | 2.4 | 2,004 | 666 | B | 462 | ic50 | = | 0.27 | nM | -9.568636 | MOAD | ic50=0.27nM | Q13370 | cGMP-inhibited 3',5'-cyclic phosphodiesterase B | C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1 | 513.379 | 4.813 | 70.56 | 5 | 30 | 2 | 4 | 0.564197 |
1so2 | 2.4 | 2,004 | 666 | C | 463 | ic50 | = | 0.27 | nM | -9.568636 | MOAD | ic50=0.27nM | Q13370 | cGMP-inhibited 3',5'-cyclic phosphodiesterase B | C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1 | 513.379 | 4.813 | 70.56 | 5 | 30 | 2 | 4 | 0.564197 |
1so2 | 2.4 | 2,004 | 666 | D | 464 | ic50 | = | 0.27 | nM | -9.568636 | MOAD | ic50=0.27nM | Q13370 | cGMP-inhibited 3',5'-cyclic phosphodiesterase B | C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1 | 513.379 | 4.813 | 70.56 | 5 | 30 | 2 | 4 | 0.564197 |
1sqa | 2.0 | 2,004 | UI1 | A | 1001 | ki | = | 0.00062 | uM | -9.207608 | MOAD | Ki=0.00062uM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)cc(Nc3ncccn3)c2c1 | 413.485 | 0.832 | 146.16 | 6 | 31 | 5 | 4 | 0.234703 |
1sqi | 2.15 | 2,004 | 869 | A | 1501 | ic50 | < | 20 | nM | -7.69897 | MOAD | ic50<20.0nM | P32755 | 4-hydroxyphenylpyruvic acid dioxygenase | COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3cnn(C(C)(C)C)c3O)c2C)cc1 | 442.537 | 3.96222 | 98.49 | 5 | 31 | 1 | 7 | 0.600702 |
1sqi | 2.15 | 2,004 | 869 | B | 1502 | ic50 | < | 20 | nM | -7.69897 | MOAD | ic50<20.0nM | P32755 | 4-hydroxyphenylpyruvic acid dioxygenase | COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3cnn(C(C)(C)C)c3O)c2C)cc1 | 442.537 | 3.96222 | 98.49 | 5 | 31 | 1 | 7 | 0.600702 |
1sqn | 1.451 | 2,004 | NDR | B | 2001 | kd | = | 0.4 | nM | -9.39794 | MOAD | Kd=0.4nM | P06401 | progesterone receptor | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | 298.426 | 3.4925 | 37.3 | 0 | 22 | 1 | 2 | 0.695089 |
1sqn | 1.451 | 2,004 | NDR | A | 1001 | kd | = | 0.4 | nM | -9.39794 | MOAD | Kd=0.4nM | P06401 | progesterone receptor | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | 298.426 | 3.4925 | 37.3 | 0 | 22 | 1 | 2 | 0.695089 |
1sqo | 1.84 | 2,004 | UI2 | A | 1001 | ki | = | 0.035 | uM | -7.455932 | MOAD | Ki=0.035uM | P00749 | Urokinase-type plasminogen activator | NC(=[NH2+])c1ccc2cccc(Nc3ncccn3)c2c1 | 264.312 | 0.8378 | 89.42 | 3 | 20 | 3 | 3 | 0.482794 |
1sqt | 1.9 | 2,004 | UI3 | A | 1001 | ki | = | 0.63 | uM | -6.200659 | MOAD | Ki=0.63uM | 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 |
1sr7 | 1.46 | 2,004 | MOF | A | 301 | kd | = | 0.08 | nM | -10.09691 | MOAD | Kd=0.08nM | P06401 | Progesterone receptor | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl | 521.437 | 4.8692 | 93.81 | 4 | 35 | 1 | 6 | 0.449102 |
1sr7 | 1.46 | 2,004 | MOF | B | 302 | kd | = | 0.08 | nM | -10.09691 | MOAD | Kd=0.08nM | P06401 | Progesterone receptor | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl | 521.437 | 4.8692 | 93.81 | 4 | 35 | 1 | 6 | 0.449102 |
1srg | 1.8 | 1,994 | MHB | A | 300 | kd | = | 0.000005 | M | -5.30103 | MOAD | Ka=200000.0M^-1 | P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN | Cc1cc(/N=N/c2ccccc2C(=O)[O-])ccc1O | 255.253 | 2.47952 | 85.08 | 3 | 19 | 1 | 5 | 0.854683 |
1srg | 1.8 | 1,994 | MHB | B | 300 | kd | = | 0.000005 | M | -5.30103 | MOAD | Ka=200000.0M^-1 | P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN | Cc1cc(/N=N/c2ccccc2C(=O)[O-])ccc1O | 255.253 | 2.47952 | 85.08 | 3 | 19 | 1 | 5 | 0.854683 |
1stc | 2.3 | 1,998 | STU | E | 351 | ki | = | 8 | nM | -8.09691 | MOAD | Ki=8.0nM | P00517,P61926 | CAMP-DEPENDENT PROTEIN KINASE,PROTEIN KINASE INHIBITOR | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
1std | 2.9 | 1,995 | BFS | A | 175 | ki | = | 47 | nM | -7.327902 | BindingDB | Ki=47nM | P56221 | SCYTALONE DEHYDRATASE | C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1 | 338.176 | 3.7848 | 49.33 | 3 | 20 | 2 | 2 | 0.894739 |
1stp | 2.6 | 1,992 | BTN | A | 300 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629 | STREPTAVIDIN COMPLEX WITH BIOTIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1sve | 2.49 | 2,005 | I01 | A | 351 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P00517,P61926 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form | COc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F | 508.526 | 1.8471 | 131.43 | 7 | 37 | 3 | 7 | 0.327883 |
1svg | 2.02 | 2,005 | I04 | A | 351 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P00517,P61926 | cAMP-dependent protein kinase, alpha-catalytic subunit,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR, ALPHA FORM | COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F | 507.542 | 1.4201 | 134.23 | 7 | 37 | 4 | 6 | 0.357589 |
1svh | 2.3 | 2,005 | I08 | A | 351 | ic50 | = | 360 | nM | -6.443697 | MOAD | ic50=360.0nM | P00517,P63249 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form | COc1ccc(O)c(C(=O)c2ccc(/C=C/[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F | 490.555 | 2.9511 | 105.13 | 7 | 36 | 3 | 5 | 0.441937 |
1svs | 1.5 | 2,004 | GNP | A | 355 | kd | = | 2.3 | nM | -8.638272 | MOAD | Kd=2.3nM | P10824 | Guanine nucleotide-binding protein G(i), alpha-1 subunit | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.165 | -5.2907 | 313.22 | 8 | 32 | 5 | 17 | 0.203675 |
1sw1 | 1.9 | 2,004 | PBE | B | 302 | kd | = | 50 | nM | -7.30103 | MOAD | Kd=50.0nM | O29280 | osmoprotection protein (proX) | C[N+]1(C)CCC[C@H]1C(=O)[O-] | 143.186 | -1.0249 | 40.13 | 1 | 10 | 0 | 2 | 0.440507 |
1sw1 | 1.9 | 2,004 | PBE | A | 301 | kd | = | 50 | nM | -7.30103 | MOAD | Kd=50.0nM | O29280 | osmoprotection protein (proX) | C[N+]1(C)CCC[C@H]1C(=O)[O-] | 143.186 | -1.0249 | 40.13 | 1 | 10 | 0 | 2 | 0.440507 |
1swd | 1.9 | 1,998 | BTN | A | 300 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN,STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swd | 1.9 | 1,998 | BTN | D | 600 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swe | 2.06 | 1,998 | BTN | A | 300 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swe | 2.06 | 1,998 | BTN | B | 400 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swe | 2.06 | 1,998 | BTN | C | 500 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swe | 2.06 | 1,998 | BTN | D | 600 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | STREPTAVIDIN,STREPTAVIDIN,STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swg | 1.8 | 1,998 | BTN | A | 600 | kd | = | 43.9 | nM | -7.357535 | MOAD | Kd=43.9nM | P22629,P22629,P22629 | CIRCULARLY PERMUTED CORE-STREPTAVIDIN E51/A46,CIRCULARLY PERMUTED CORE-STREPTAVIDIN E51/A46,CIRCULARLY PERMUTED CORE-STREPTAVIDIN E51/A46 | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swg | 1.8 | 1,998 | BTN | B | 700 | kd | = | 43.9 | nM | -7.357535 | MOAD | Kd=43.9nM | P22629,P22629,P22629 | CIRCULARLY PERMUTED CORE-STREPTAVIDIN E51/A46,CIRCULARLY PERMUTED CORE-STREPTAVIDIN E51/A46,CIRCULARLY PERMUTED CORE-STREPTAVIDIN E51/A46 | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swg | 1.8 | 1,998 | BTN | C | 800 | kd | = | 43.9 | nM | -7.357535 | MOAD | Kd=43.9nM | P22629,P22629,P22629 | CIRCULARLY PERMUTED CORE-STREPTAVIDIN E51/A46,CIRCULARLY PERMUTED CORE-STREPTAVIDIN E51/A46,CIRCULARLY PERMUTED CORE-STREPTAVIDIN E51/A46 | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swg | 1.8 | 1,998 | BTN | D | 900 | kd | = | 43.9 | nM | -7.357535 | MOAD | Kd=43.9nM | P22629,P22629,P22629 | CIRCULARLY PERMUTED CORE-STREPTAVIDIN E51/A46,CIRCULARLY PERMUTED CORE-STREPTAVIDIN E51/A46,CIRCULARLY PERMUTED CORE-STREPTAVIDIN E51/A46 | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swk | 2.0 | 1,999 | BTN | D | 5400 | kd | = | 0 | M | -14 | MOAD | Ka=100000000000000.0M^-1 | P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swk | 2.0 | 1,999 | BTN | A | 5100 | kd | = | 0 | M | -14 | MOAD | Ka=100000000000000.0M^-1 | P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swk | 2.0 | 1,999 | BTN | B | 5200 | kd | = | 0 | M | -14 | MOAD | Ka=100000000000000.0M^-1 | P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swk | 2.0 | 1,999 | BTQ | C | 5300 | kd | = | 0 | M | -14 | MOAD | Ka=100000000000000.0M^-1 | P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swn | 2.2 | 1,999 | BTN | A | 300 | kd | = | 0 | M | -14 | MOAD | Ka=100000000000000.0M^-1 | P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swn | 2.2 | 1,999 | BTN | C | 500 | kd | = | 0 | M | -14 | MOAD | Ka=100000000000000.0M^-1 | P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swn | 2.2 | 1,999 | BTN | D | 600 | kd | = | 0 | M | -14 | MOAD | Ka=100000000000000.0M^-1 | P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swp | 2.0 | 1,999 | BTN | A | 300 | kd | = | 0 | M | -8 | MOAD | Ka=100000000.0M^-1 | P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swp | 2.0 | 1,999 | BTN | B | 400 | kd | = | 0 | M | -8 | MOAD | Ka=100000000.0M^-1 | P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swp | 2.0 | 1,999 | BTQ | C | 500 | kd | = | 0 | M | -8 | MOAD | Ka=100000000.0M^-1 | P22629,P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swp | 2.0 | 1,999 | BTN | D | 600 | kd | = | 0 | M | -8 | MOAD | Ka=100000000.0M^-1 | P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swr | 1.9 | 1,999 | BTN | D | 600 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | P22629,P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swr | 1.9 | 1,999 | BTN | C | 500 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | P22629,P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swr | 1.9 | 1,999 | BTN | B | 400 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | P22629,P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swr | 1.9 | 1,999 | BTN | A | 300 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | P22629,P22629,P22629,P22629 | CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN,CORE-STREPTAVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swt | 2.0 | 1,999 | BTN | A | 500 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | PROTEIN (STREPTAVIDIN),PROTEIN (STREPTAVIDIN) | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1swt | 2.0 | 1,999 | BTN | B | 600 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629 | PROTEIN (STREPTAVIDIN),PROTEIN (STREPTAVIDIN) | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1syh | 1.8 | 2,005 | CPW | A | 501 | ki | = | 393 | nM | -6.405607 | MOAD | Ki=393.0nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)[O-] | 239.231 | -3.6143 | 122.63 | 3 | 17 | 2 | 5 | 0.564959 |
1syi | 2.1 | 2,005 | CPW | A | 381 | ki | = | 3,330 | nM | -5.477556 | MOAD | Ki=3330.0nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)[O-] | 239.231 | -3.6143 | 122.63 | 3 | 17 | 2 | 5 | 0.564959 |
1syi | 2.1 | 2,005 | CPW | B | 382 | ki | = | 3,330 | nM | -5.477556 | MOAD | Ki=3330.0nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)[O-] | 239.231 | -3.6143 | 122.63 | 3 | 17 | 2 | 5 | 0.564959 |
1syo | 2.2 | 2,004 | M6P | A | 500 | kd | ~ | 1 | nM | -9 | MOAD | Kd~1.0nM | P08169,P08169 | cation-independent mannose 6-phosphate receptor,cation-independent mannose 6-phosphate receptor | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
1syo | 2.2 | 2,004 | M6P | B | 1500 | kd | ~ | 1 | nM | -9 | MOAD | Kd~1.0nM | P08169,P08169 | cation-independent mannose 6-phosphate receptor,cation-independent mannose 6-phosphate receptor | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
1sz0 | 2.1 | 2,004 | M6P | A | 500 | kd | ~ | 1 | nM | -9 | MOAD | Kd~1.0nM | P08169,P08169 | cation-independent mannose 6-phosphate receptor,cation-independent mannose 6-phosphate receptor | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
1sz0 | 2.1 | 2,004 | M6P | B | 1500 | kd | ~ | 1 | nM | -9 | MOAD | Kd~1.0nM | P08169,P08169 | cation-independent mannose 6-phosphate receptor,cation-independent mannose 6-phosphate receptor | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
1szd | 1.5 | 2,004 | APR | A | 1001 | kd | = | 29.16 | uM | -4.535212 | MOAD | Kd=29.16uM | P53686,P02309 | NAD-dependent deacetylase HST2,Histone H4 peptide | 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 |
1szm | 2.5 | 2,004 | BI4 | A | 351 | ic50 | = | 2.94 | uM | -5.531653 | MOAD | ic50=2.94uM | P00517 | cAMP-dependent protein kinase, alpha-catalytic subunit | C[N@H+]1CCC[C@H]1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 | 439.539 | 2.757 | 71.33 | 5 | 33 | 3 | 3 | 0.41868 |
1szm | 2.5 | 2,004 | BI4 | B | 351 | ic50 | = | 2.94 | uM | -5.531653 | MOAD | ic50=2.94uM | P00517 | cAMP-dependent protein kinase, alpha-catalytic subunit | C[N@H+]1CCC[C@H]1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 | 439.539 | 2.757 | 71.33 | 5 | 33 | 3 | 3 | 0.41868 |
1t1r | 2.3 | 2,004 | IMB | A | 3001 | ic50 | = | 4 | uM | -5.39794 | MOAD | ic50=4.0uM | P45568 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | O=P([O-])([O-])C(Nc1nccc2ccccc12)P(=O)([O-])[O-] | 314.13 | -1.2423 | 151.3 | 4 | 20 | 1 | 8 | 0.687665 |
1t1r | 2.3 | 2,004 | IMB | B | 2001 | ic50 | = | 4 | uM | -5.39794 | MOAD | ic50=4.0uM | P45568 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | O=P([O-])([O-])C(Nc1nccc2ccccc12)P(=O)([O-])[O-] | 314.13 | -1.2423 | 151.3 | 4 | 20 | 1 | 8 | 0.687665 |
1t1s | 2.4 | 2,004 | CBQ | A | 2001 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P45568 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | O=P([O-])([O-])C(Nc1ccc(Cl)cn1)P(=O)([O-])[O-] | 298.515 | -1.7421 | 151.3 | 4 | 17 | 1 | 8 | 0.642796 |
1t1s | 2.4 | 2,004 | CBQ | B | 3001 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P45568 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | O=P([O-])([O-])C(Nc1ccc(Cl)cn1)P(=O)([O-])[O-] | 298.515 | -1.7421 | 151.3 | 4 | 17 | 1 | 8 | 0.642796 |
1t24 | 1.7 | 2,004 | OXQ | A | 417 | ic50 | = | 0.65 | uM | -6.187087 | MOAD | ic50=0.65uM | Q27743 | L-lactate dehydrogenase | O=C([O-])c1nonc1O | 129.051 | -1.8613 | 99.28 | 1 | 9 | 1 | 6 | 0.476821 |
1t25 | 1.9 | 2,004 | GAG | A | 337 | ic50 | = | 1.1 | uM | -5.958607 | MOAD | ic50=1.1uM | Q27743 | L-lactate dehydrogenase | O=C([O-])c1conc1O | 128.063 | -1.2563 | 86.39 | 1 | 9 | 1 | 5 | 0.509857 |
1t26 | 1.8 | 2,004 | GBD | A | 401 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | Q27743 | L-lactate dehydrogenase | O=C([O-])c1nsnc1O | 145.119 | -1.3928 | 86.14 | 1 | 9 | 1 | 6 | 0.525203 |
1t2f | 3.0 | 2,004 | OXQ | B | 404 | ic50 | = | 72,050 | nM | -4.142366 | BindingDB | IC50=72050nM | P07195,P07195 | L-lactate dehydrogenase B chain,L-lactate dehydrogenase B chain | O=C([O-])c1nonc1O | 129.051 | -1.8613 | 99.28 | 1 | 9 | 1 | 6 | 0.476821 |
1t2f | 3.0 | 2,004 | OXQ | C | 406 | ic50 | = | 72,050 | nM | -4.142366 | BindingDB | IC50=72050nM | P07195,P07195 | L-lactate dehydrogenase B chain,L-lactate dehydrogenase B chain | O=C([O-])c1nonc1O | 129.051 | -1.8613 | 99.28 | 1 | 9 | 1 | 6 | 0.476821 |
1t2f | 3.0 | 2,004 | OXQ | D | 408 | ic50 | = | 72,050 | nM | -4.142366 | BindingDB | IC50=72050nM | P07195,P07195 | L-lactate dehydrogenase B chain,L-lactate dehydrogenase B chain | O=C([O-])c1nonc1O | 129.051 | -1.8613 | 99.28 | 1 | 9 | 1 | 6 | 0.476821 |
1t2f | 3.0 | 2,004 | OXQ | A | 402 | ic50 | = | 72,050 | nM | -4.142366 | BindingDB | IC50=72050nM | P07195,P07195 | L-lactate dehydrogenase B chain,L-lactate dehydrogenase B chain | O=C([O-])c1nonc1O | 129.051 | -1.8613 | 99.28 | 1 | 9 | 1 | 6 | 0.476821 |
1t31 | 1.9 | 2,005 | OHH | A | 901 | ki | = | 2.3 | nM | -8.638272 | MOAD | Ki=2.3nM | P23946 | Chymase | CN(C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc12)P(=O)([O-])[O-])C1CCN(C(=O)c2ccc3ccccc3c2)CC1 | 668.686 | 6.3607 | 120.88 | 7 | 49 | 0 | 6 | 0.144252 |
1t32 | 1.85 | 2,005 | OHH | A | 901 | ki | = | 38 | nM | -7.420216 | MOAD | Ki=38.0nM | P08311 | Cathepsin G | CN(C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc12)P(=O)([O-])[O-])C1CCN(C(=O)c2ccc3ccccc3c2)CC1 | 668.686 | 6.3607 | 120.88 | 7 | 49 | 0 | 6 | 0.144252 |
1t36 | 2.1 | 2,004 | U5P | A | 1091 | kd | = | 9 | uM | -5.045757 | MOAD | Kd=9.0uM | P00968,P00968 | Carbamoyl-phosphate synthase large chain,Carbamoyl-phosphate synthase large chain | O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
1t36 | 2.1 | 2,004 | U5P | C | 1093 | kd | = | 9 | uM | -5.045757 | MOAD | Kd=9.0uM | P00968,P00968 | Carbamoyl-phosphate synthase large chain,Carbamoyl-phosphate synthase large chain | O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
1t36 | 2.1 | 2,004 | U5P | E | 1093 | kd | = | 9 | uM | -5.045757 | MOAD | Kd=9.0uM | P00968,P00968 | Carbamoyl-phosphate synthase large chain,Carbamoyl-phosphate synthase large chain | O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
1t36 | 2.1 | 2,004 | U5P | G | 1093 | kd | = | 9 | uM | -5.045757 | MOAD | Kd=9.0uM | P00968,P00968 | Carbamoyl-phosphate synthase large chain,Carbamoyl-phosphate synthase large chain | O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
1t3r | 1.2 | 2,005 | 017 | A | 1200 | ki | = | 14 | pM | -10.853872 | MOAD | Ki=14.0pM | P03369,P03369 | protease RETROPEPSIN,protease RETROPEPSIN | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
1t40 | 1.8 | 2,004 | ID5 | A | 320 | ic50 | = | 11 | nM | -7.958607 | BindingDB | IC50=11nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=O)NCc1nc2c(F)c(F)cc(F)c2s1 | 413.328 | 1.9114 | 91.35 | 6 | 28 | 1 | 6 | 0.492556 |
1t41 | 1.05 | 2,004 | ID5 | A | 320 | ic50 | = | 11 | nM | -7.958607 | BindingDB | IC50=11nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=O)NCc1nc2c(F)c(F)cc(F)c2s1 | 413.328 | 1.9114 | 91.35 | 6 | 28 | 1 | 6 | 0.492556 |
1t46 | 1.6 | 2,004 | STI | A | 3 | kd | = | 15 | nM | -7.823909 | BindingDB | IC50=100nM,Kd=15nM,Ki=14nM,EC50=100nM | P10721 | Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog | 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 |
1t48 | 2.2 | 2,004 | BB3 | A | 299 | ic50 | = | 350 | uM | -3.455932 | MOAD | ic50=350.0uM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | CCc1oc2cc(S(=O)(=O)N(C)C)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 531.222 | 4.7071 | 87.82 | 5 | 28 | 1 | 5 | 0.482593 |
1t49 | 1.9 | 2,004 | 892 | A | 301 | ic50 | = | 22 | uM | -4.657577 | MOAD | ic50=22.0uM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | CCc1oc2cc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 658.346 | 4.905 | 156.77 | 7 | 36 | 3 | 7 | 0.238518 |
1t4e | 2.6 | 2,005 | DIZ | A | 112 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=420nM,Kd=80nM | Q00987 | Ubiquitin-protein ligase E3 Mdm2 | O=C([O-])[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 | 580.185 | 4.2248 | 89.54 | 4 | 32 | 1 | 4 | 0.468644 |
1t4e | 2.6 | 2,005 | DIZ | B | 112 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=420nM,Kd=80nM | Q00987 | Ubiquitin-protein ligase E3 Mdm2 | O=C([O-])[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 | 580.185 | 4.2248 | 89.54 | 4 | 32 | 1 | 4 | 0.468644 |
1t4j | 2.7 | 2,004 | FRJ | A | 299 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 741.461 | 6.5149 | 155.67 | 9 | 41 | 3 | 9 | 0.14447 |
1t4t | 2.2 | 2,005 | DIR | A | 1000 | ic50 | < | 400 | uM | -3.39794 | MOAD | ic50<400.0uM | P07824 | Arginase 1 | NC(=NO)NC[C@H]([NH3+])C(=O)[O-] | 162.149 | -4.3597 | 138.41 | 3 | 11 | 4 | 4 | 0.143622 |
1t4t | 2.2 | 2,005 | DIR | B | 1001 | ic50 | < | 400 | uM | -3.39794 | MOAD | ic50<400.0uM | P07824 | Arginase 1 | NC(=NO)NC[C@H]([NH3+])C(=O)[O-] | 162.149 | -4.3597 | 138.41 | 3 | 11 | 4 | 4 | 0.143622 |
1t4t | 2.2 | 2,005 | DIR | C | 1002 | ic50 | < | 400 | uM | -3.39794 | MOAD | ic50<400.0uM | P07824 | Arginase 1 | NC(=NO)NC[C@H]([NH3+])C(=O)[O-] | 162.149 | -4.3597 | 138.41 | 3 | 11 | 4 | 4 | 0.143622 |
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