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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3in7 | 2.0 | 2,009 | AYQ | A | 1 | kd | = | 0.000001 | M | -6.079181 | MOAD | Ka=1200000.0M^-1 | P62993 | Growth factor receptor-bound protein 2 | CNC(=O)[C@H]1[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@H]1c1ccc(OP(=O)([O-])[O-])cc1 | 554.453 | -4.4345 | 288.99 | 14 | 38 | 6 | 10 | 0.119897 |
3in7 | 2.0 | 2,009 | AYQ | C | 1 | kd | = | 0.000001 | M | -6.079181 | MOAD | Ka=1200000.0M^-1 | P62993 | Growth factor receptor-bound protein 2 | CNC(=O)[C@H]1[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@H]1c1ccc(OP(=O)([O-])[O-])cc1 | 554.453 | -4.4345 | 288.99 | 14 | 38 | 6 | 10 | 0.119897 |
3in8 | 1.7 | 2,009 | FYI | A | 1 | kd | = | 0.000003 | M | -5.60206 | MOAD | Ka=400000.0M^-1 | P62993 | Growth factor receptor-bound protein 2 | CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NC)Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O | 541.498 | -2.4347 | 245.9 | 15 | 37 | 5 | 9 | 0.147839 |
3ind | 2.246 | 2,010 | 593 | A | 1 | ic50 | = | 1.53 | uM | -5.815309 | MOAD | ic50=1.53uM | P56817 | Beta-secretase 1 | CN1C(=O)[C@@](c2ccccc2)([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)[NH+]=C1N | 324.448 | 0.9656 | 60.3 | 2 | 24 | 2 | 2 | 0.851377 |
3ine | 1.996 | 2,010 | X17 | A | 1 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P56817 | Beta-secretase 1 | COc1ccc([C@]2([C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)[NH+]=C(N)N(C)C2=O)cc1C | 368.501 | 1.28262 | 69.53 | 3 | 27 | 2 | 3 | 0.844522 |
3inf | 1.852 | 2,010 | X45 | A | 1 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | P56817 | Beta-secretase 1 | COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)cc1C | 387.463 | 1.17652 | 82.42 | 4 | 29 | 2 | 4 | 0.704292 |
3inh | 1.8 | 2,010 | 569 | A | 1 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | P56817 | Beta-secretase 1 | CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)[NH+]=C1N | 446.384 | 1.2922 | 95.31 | 4 | 32 | 2 | 5 | 0.589421 |
3inq | 2.0 | 2,009 | X0J | A | 210 | ic50 | = | 11 | nM | -7.958607 | BindingDB | IC50=11nM | Q07817,Q07817 | Bcl-2-like protein 1,Bcl-2-like protein 1 | C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CC[NH+](Cc4cccc(-c5ccccc5)c4)CC3)cc2)cc1[N+](=O)[O-] | 781.017 | 4.393 | 130.53 | 16 | 55 | 4 | 8 | 0.065991 |
3inq | 2.0 | 2,009 | X0J | B | 210 | ic50 | = | 11 | nM | -7.958607 | BindingDB | IC50=11nM | Q07817,Q07817 | Bcl-2-like protein 1,Bcl-2-like protein 1 | C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CC[NH+](Cc4cccc(-c5ccccc5)c4)CC3)cc2)cc1[N+](=O)[O-] | 781.017 | 4.393 | 130.53 | 16 | 55 | 4 | 8 | 0.065991 |
3inw | 1.95 | 2,010 | JZB | A | 2001 | ic50 | = | 0.039 | uM | -7.408935 | MOAD | ic50=0.039uM | P07900 | Heat shock protein HSP 90-alpha | O=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c21 | 476.957 | 4.1319 | 108.66 | 3 | 33 | 2 | 7 | 0.385436 |
3inx | 1.75 | 2,010 | JZC | A | 2001 | ic50 | = | 0.022 | uM | -7.657577 | MOAD | ic50=0.022uM | P07900 | Heat shock protein HSP 90-alpha | O=C1OCCC=CCC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c21 | 442.512 | 3.4785 | 108.66 | 3 | 32 | 2 | 7 | 0.421486 |
3io7 | 2.6 | 2,009 | 1P5 | A | 1 | ki | = | 7 | nM | -8.154902 | BindingDB | Ki=7nM,IC50=>20000nM | O60674 | Tyrosine-protein kinase JAK2 | CCN(CC)C(=O)[C@H]1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1 | 394.483 | 1.8533 | 105.54 | 5 | 29 | 1 | 8 | 0.703841 |
3iob | 1.8 | 2,009 | A4D | A | 301 | kd | = | 380 | uM | -3.420216 | MOAD | Kd=380.0uM | P9WIL5 | Pantothenate synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O | 283.313 | -1.0425 | 119.31 | 2 | 19 | 4 | 9 | 0.519505 |
3iob | 1.8 | 2,009 | A4D | B | 302 | kd | = | 380 | uM | -3.420216 | MOAD | Kd=380.0uM | P9WIL5 | Pantothenate synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O | 283.313 | -1.0425 | 119.31 | 2 | 19 | 4 | 9 | 0.519505 |
3ioc | 2.5 | 2,009 | A5D | A | 301 | kd | = | 210 | uM | -3.677781 | MOAD | Kd=210.0uM | P9WIL5 | Pantothenate synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSCc2ccccc2)[C@@H](O)[C@H]1O | 405.505 | 1.6093 | 119.31 | 6 | 27 | 3 | 10 | 0.414862 |
3ioc | 2.5 | 2,009 | A5D | B | 302 | kd | = | 210 | uM | -3.677781 | MOAD | Kd=210.0uM | P9WIL5 | Pantothenate synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSCc2ccccc2)[C@@H](O)[C@H]1O | 405.505 | 1.6093 | 119.31 | 6 | 27 | 3 | 10 | 0.414862 |
3iod | 1.75 | 2,009 | A6D | A | 302 | kd | = | 80 | uM | -4.09691 | MOAD | Kd=80.0uM | P9WIL5 | Pantothenate synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSCc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@H]1O | 450.502 | 1.5175 | 162.45 | 7 | 30 | 3 | 12 | 0.206885 |
3iod | 1.75 | 2,009 | A6D | B | 301 | kd | = | 80 | uM | -4.09691 | MOAD | Kd=80.0uM | P9WIL5 | Pantothenate synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSCc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@H]1O | 450.502 | 1.5175 | 162.45 | 7 | 30 | 3 | 12 | 0.206885 |
3ioe | 1.95 | 2,009 | A7D | A | 901 | kd | = | 540 | uM | -3.267606 | MOAD | Kd=540.0uM | P9WIL5 | Pantothenate synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@@H](O)CO)[C@@H](O)[C@H]1O | 371.419 | -1.4958 | 159.77 | 7 | 25 | 5 | 11 | 0.36253 |
3ioe | 1.95 | 2,009 | A7D | B | 902 | kd | = | 540 | uM | -3.267606 | MOAD | Kd=540.0uM | P9WIL5 | Pantothenate synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@@H](O)CO)[C@@H](O)[C@H]1O | 371.419 | -1.4958 | 159.77 | 7 | 25 | 5 | 11 | 0.36253 |
3iof | 1.44 | 2,010 | IFS | A | 308 | ki | = | 6 | uM | -5.221849 | MOAD | Ki=6.0uM | P26918 | Beta-lactamase | CC(C)OP(=O)(OC(C)C)c1ccccc1CS | 288.349 | 3.7848 | 35.53 | 6 | 18 | 1 | 4 | 0.638831 |
3iog | 1.41 | 2,010 | SDF | A | 311 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P26918 | Beta-lactamase | O=P([O-])([O-])[C@H](S)c1ccc(Cl)cc1Cl | 271.061 | 1.8355 | 63.19 | 2 | 14 | 1 | 4 | 0.658949 |
3ioi | 1.45 | 2,010 | 1GW | A | 355 | ki | = | 0.53 | uM | -6.275724 | MOAD | Ki=0.53uM | P16442 | Histo-blood group ABO system transferase | O=Cc1ccc(-c2cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)s1 | 674.423 | -4.5167 | 319.72 | 11 | 43 | 7 | 20 | 0.087171 |
3iok | 2.1 | 2,009 | 1P6 | A | 1201 | ki | = | 0.0002 | uM | -9.69897 | MOAD | Ki=0.0002uM | O60674 | Tyrosine-protein kinase JAK2 | C[C@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1 | 349.373 | 3.0807 | 94.02 | 4 | 26 | 2 | 7 | 0.587933 |
3ion | 2.4 | 2,010 | 8H1 | A | 1 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | O15530 | 3-phosphoinositide-dependent protein kinase 1 | COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5ccccc5)c4)cc3c2cc1OC | 482.564 | 3.6764 | 120.02 | 8 | 36 | 2 | 7 | 0.323793 |
3iop | 2.2 | 2,010 | 8I1 | A | 1 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | O15530 | 3-phosphoinositide-dependent protein kinase 1 | COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H]([NH3+])Cc5ccccc5)c4)cc3c2cc1OC | 482.564 | 3.6764 | 120.02 | 8 | 36 | 2 | 7 | 0.323793 |
3ip5 | 1.35 | 2,010 | ALA | A | 500 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | Q7CX36 | ABC transporter, substrate binding protein (Amino acid) | C[C@H]([NH3+])C(=O)[O-] | 89.094 | -2.6333 | 67.77 | 1 | 6 | 1 | 2 | 0.381491 |
3ip6 | 1.4 | 2,010 | PRO | A | 500 | kd | = | 0.25 | uM | -6.60206 | MOAD | Kd=0.25uM | Q7CX36 | ABC transporter, substrate binding protein (Amino acid) | O=C([O-])[C@@H]1CCC[NH2+]1 | 115.132 | -2.5379 | 56.74 | 1 | 8 | 1 | 2 | 0.409191 |
3ip8 | 1.498 | 2,009 | B85 | A | 249 | ki | = | 5.2 | mM | -2.283997 | MOAD | Ki=5.2mM | Q05115 | Arylmalonate decarboxylase | O=P([O-])([O-])Cc1ccccc1 | 170.104 | 0.1003 | 63.19 | 2 | 11 | 0 | 3 | 0.591042 |
3ip9 | 1.8 | 2,010 | ABU | A | 357 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | Q7CX36 | ABC transporter, substrate binding protein (Amino acid) | [NH3+]CCCC(=O)[O-] | 103.121 | -2.2416 | 67.77 | 3 | 7 | 1 | 2 | 0.438481 |
3ipb | 1.9 | 2,010 | JZD | A | 128 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccccc1Nc1cc(Cl)c(OCCCCCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)[O-])cc2Cl)c(Cl)c1 | 746.515 | 9.4831 | 122.78 | 20 | 49 | 2 | 8 | 0.085834 |
3ipb | 1.9 | 2,010 | JZD | B | 129 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccccc1Nc1cc(Cl)c(OCCCCCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)[O-])cc2Cl)c(Cl)c1 | 746.515 | 9.4831 | 122.78 | 20 | 49 | 2 | 8 | 0.085834 |
3ipe | 1.4 | 2,010 | JZE | B | 128 | ic50 | = | 0.15 | uM | -6.823909 | MOAD | ic50=0.15uM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccccc1Nc1cc(Cl)c(OCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)[O-])cc2Cl)c(Cl)c1 | 690.407 | 7.9227 | 122.78 | 16 | 45 | 2 | 8 | 0.113797 |
3iph | 2.1 | 2,009 | G11 | A | 361 | ki | = | 0.000025 | mM | -7.600326 | MOAD | Ki=2.51e-05mM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1 | 349.434 | 3.08902 | 71.09 | 6 | 26 | 2 | 3 | 0.84177 |
3ipq | 2.0 | 2,010 | 965 | A | 801 | ki | = | 27 | nM | -7.568636 | MOAD | Ki=27.0nM | Q13133 | Oxysterols receptor LXR-alpha | O=C([O-])Cc1cccc(OCCC[N@H+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1 | 582.062 | 5.3373 | 53.8 | 13 | 41 | 1 | 3 | 0.217026 |
3ips | 2.26 | 2,010 | O90 | B | 1 | ki | = | 64 | nM | -7.19382 | MOAD | Ki=64.0nM | Q13133 | Oxysterols receptor LXR-alpha | CCCc1c(OCCCSc2ccc(CC(=O)[O-])cc2Cl)ccc2c(C(F)(F)F)noc12 | 486.919 | 5.3061 | 75.39 | 10 | 32 | 0 | 6 | 0.285539 |
3ips | 2.26 | 2,010 | O90 | A | 1 | ki | = | 64 | nM | -7.19382 | MOAD | Ki=64.0nM | Q13133 | Oxysterols receptor LXR-alpha | CCCc1c(OCCCSc2ccc(CC(=O)[O-])cc2Cl)ccc2c(C(F)(F)F)noc12 | 486.919 | 5.3061 | 75.39 | 10 | 32 | 0 | 6 | 0.285539 |
3ipu | 2.4 | 2,010 | O40 | A | 801 | ki | = | 48 | nM | -7.318759 | MOAD | Ki=48.0nM | Q13133 | Oxysterols receptor LXR-alpha | CCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)[O-])cc2)ccc2c(C(F)(F)F)noc12 | 478.447 | 4.0954 | 107.73 | 9 | 34 | 1 | 6 | 0.464304 |
3ipu | 2.4 | 2,010 | O40 | B | 801 | ki | = | 48 | nM | -7.318759 | MOAD | Ki=48.0nM | Q13133 | Oxysterols receptor LXR-alpha | CCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)[O-])cc2)ccc2c(C(F)(F)F)noc12 | 478.447 | 4.0954 | 107.73 | 9 | 34 | 1 | 6 | 0.464304 |
3ipx | 2.0 | 2,010 | B86 | A | 262 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | P27707 | Deoxycytidine kinase | Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F | 245.21 | -1.3947 | 110.6 | 2 | 17 | 3 | 7 | 0.591018 |
3ipy | 2.54 | 2,010 | B87 | A | 263 | ic50 | = | 510 | nM | -6.29243 | BindingDB | IC50=510nM | P27707 | Deoxycytidine kinase | O=C(C[NH+]1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)N1CCCC1 | 408.551 | 1.6856 | 53.77 | 4 | 29 | 1 | 5 | 0.713871 |
3ipy | 2.54 | 2,010 | B87 | A | 264 | ic50 | = | 510 | nM | -6.29243 | BindingDB | IC50=510nM | P27707,P27707 | Deoxycytidine kinase,Deoxycytidine kinase | O=C(C[NH+]1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)N1CCCC1 | 408.551 | 1.6856 | 53.77 | 4 | 29 | 1 | 5 | 0.713871 |
3ipy | 2.54 | 2,010 | B87 | B | 266 | ic50 | = | 510 | nM | -6.29243 | BindingDB | IC50=510nM | P27707 | Deoxycytidine kinase | O=C(C[NH+]1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)N1CCCC1 | 408.551 | 1.6856 | 53.77 | 4 | 29 | 1 | 5 | 0.713871 |
3ipy | 2.54 | 2,010 | B87 | B | 265 | ic50 | = | 510 | nM | -6.29243 | BindingDB | IC50=510nM | P27707 | Deoxycytidine kinase | O=C(C[NH+]1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)N1CCCC1 | 408.551 | 1.6856 | 53.77 | 4 | 29 | 1 | 5 | 0.713871 |
3isj | 2.2 | 2,009 | A8D | A | 308 | kd | = | 210 | uM | -3.677781 | MOAD | Kd=210.0uM | P9WIL5 | Pantothenate synthetase | COc1ccc2[nH]c(C(=O)NS(C)(=O)=O)cc2c1 | 268.294 | 0.8659 | 88.26 | 3 | 18 | 2 | 4 | 0.864006 |
3isj | 2.2 | 2,009 | A8D | B | 305 | kd | = | 210 | uM | -3.677781 | MOAD | Kd=210.0uM | P9WIL5 | Pantothenate synthetase | COc1ccc2[nH]c(C(=O)NS(C)(=O)=O)cc2c1 | 268.294 | 0.8659 | 88.26 | 3 | 18 | 2 | 4 | 0.864006 |
3isn | 2.5 | 2,010 | EDM | C | 561 | ki | = | 8 | nM | -8.09691 | MOAD | Ki=8.0nM | P03366 | Reverse transcriptase/ribonuclease H | C=Cc1cc(N(C)C)nc(S(C)(=O)=O)n1 | 227.289 | 0.5891 | 63.16 | 3 | 15 | 0 | 5 | 0.707084 |
3it1 | 1.691 | 2,009 | TLA | A | 402 | ki | = | 0.2 | mM | -3.69897 | MOAD | Ki=0.2mM | Q2A612 | Acid phosphatase | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
3it1 | 1.691 | 2,009 | TLA | B | 402 | ki | = | 0.2 | mM | -3.69897 | MOAD | Ki=0.2mM | Q2A612 | Acid phosphatase | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
3itc | 1.7 | 2,010 | CIT | A | 503 | ki | = | 25 | mM | -1.60206 | MOAD | Ki=25.0mM | Q93J45 | renal dipeptidase | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 189.099 | -5.2526 | 140.62 | 5 | 13 | 1 | 7 | 0.454904 |
3iti | 1.55 | 2,009 | BRV | A | 301 | ic50 | = | 0.27 | uM | -6.568636 | MOAD | ic50=0.27uM | P00760 | Cationic trypsin | Nc1c(Br)c(C(=O)[O-])c(Br)c(C(=O)[O-])c1Br | 415.819 | 0.2833 | 106.28 | 2 | 16 | 1 | 5 | 0.698359 |
3itu | 1.58 | 2,009 | IBM | A | 999 | ic50 | = | 40 | uM | -4.39794 | MOAD | ic50=40.0uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
3itu | 1.58 | 2,009 | IBM | B | 999 | ic50 | = | 40 | uM | -4.39794 | MOAD | ic50=40.0uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
3itu | 1.58 | 2,009 | IBM | C | 999 | ic50 | = | 40 | uM | -4.39794 | MOAD | ic50=40.0uM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
3itu | 1.58 | 2,009 | IBM | D | 999 | ic50 | = | 40 | uM | -4.39794 | MOAD | ic50=40.0uM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 222.248 | 0.0793 | 72.68 | 2 | 16 | 1 | 5 | 0.781641 |
3itz | 2.25 | 2,010 | P66 | A | 401 | ic50 | = | 1.4 | nM | -8.853872 | MOAD | ic50=1.4nM | Q16539 | Mitogen-activated protein kinase 14 | O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1 | 440.841 | 4.3829 | 84.73 | 5 | 31 | 2 | 6 | 0.480733 |
3iu7 | 1.4 | 2,010 | FCD | A | 288 | ic50 | = | 16 | uM | -4.79588 | MOAD | ic50=16.0uM | P9WK19 | Methionine aminopeptidase | O=C([O-])c1ccc(-c2ccccc2Cl)o1 | 221.619 | 1.9635 | 53.27 | 2 | 15 | 0 | 3 | 0.779107 |
3iu7 | 1.4 | 2,010 | FCD | A | 289 | ic50 | = | 16 | uM | -4.79588 | MOAD | ic50=16.0uM | P9WK19 | Methionine aminopeptidase | O=C([O-])c1ccc(-c2ccccc2Cl)o1 | 221.619 | 1.9635 | 53.27 | 2 | 15 | 0 | 3 | 0.779107 |
3iu8 | 1.85 | 2,010 | T03 | A | 289 | ic50 | = | 0.58 | uM | -6.236572 | MOAD | ic50=0.58uM | P9WK19 | Methionine aminopeptidase | Fc1ccc(CSc2nnc[nH]2)cc1 | 209.249 | 2.2361 | 41.57 | 3 | 14 | 1 | 3 | 0.788049 |
3iu9 | 1.75 | 2,010 | T07 | A | 288 | ic50 | = | 0.24 | uM | -6.619789 | MOAD | ic50=0.24uM | P9WK19 | Methionine aminopeptidase | Nc1nnc(SCc2ccc(Cl)cc2Cl)[nH]1 | 275.164 | 2.986 | 67.59 | 3 | 16 | 2 | 4 | 0.844863 |
3iub | 1.5 | 2,009 | FG2 | B | 302 | kd | = | 29 | uM | -4.537602 | MOAD | Kd=29.0uM | P9WIL5 | Pantothenate synthetase | COc1ccc2[nH]c(C(=O)NS(=O)(=O)c3ccc(C)cn3)cc2c1 | 345.38 | 1.99862 | 101.15 | 4 | 24 | 2 | 5 | 0.752988 |
3iub | 1.5 | 2,009 | FG2 | A | 303 | kd | = | 29 | uM | -4.537602 | MOAD | Kd=29.0uM | P9WIL5,P9WIL5 | Pantothenate synthetase,Pantothenate synthetase | COc1ccc2[nH]c(C(=O)NS(=O)(=O)c3ccc(C)cn3)cc2c1 | 345.38 | 1.99862 | 101.15 | 4 | 24 | 2 | 5 | 0.752988 |
3iub | 1.5 | 2,009 | FG2 | A | 302 | kd | = | 29 | uM | -4.537602 | MOAD | Kd=29.0uM | P9WIL5 | Pantothenate synthetase | COc1ccc2[nH]c(C(=O)NS(=O)(=O)c3ccc(C)cn3)cc2c1 | 345.38 | 1.99862 | 101.15 | 4 | 24 | 2 | 5 | 0.752988 |
3iue | 1.73 | 2,009 | FG3 | A | 303 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | P9WIL5,P9WIL5 | Pantothenate synthetase,Pantothenate synthetase | COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1ccc(C)cn1)n2CC(=O)[O-] | 402.408 | 0.22192 | 130.42 | 6 | 28 | 1 | 8 | 0.624053 |
3iue | 1.73 | 2,009 | FG3 | A | 302 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | P9WIL5 | Pantothenate synthetase | COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1ccc(C)cn1)n2CC(=O)[O-] | 402.408 | 0.22192 | 130.42 | 6 | 28 | 1 | 8 | 0.624053 |
3iue | 1.73 | 2,009 | FG3 | B | 302 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | P9WIL5 | Pantothenate synthetase | COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1ccc(C)cn1)n2CC(=O)[O-] | 402.408 | 0.22192 | 130.42 | 6 | 28 | 1 | 8 | 0.624053 |
3ivc | 2.13 | 2,009 | FG4 | A | 302 | kd | = | 75 | uM | -4.124939 | MOAD | Kd=75.0uM | P9WIL5 | Pantothenate synthetase | COc1ccc2c(c1)cc(C(=O)OCc1cc3ccccc3o1)n2CC(=O)[O-] | 378.36 | 2.503 | 93.73 | 6 | 28 | 0 | 7 | 0.47869 |
3ivc | 2.13 | 2,009 | FG4 | B | 302 | kd | = | 75 | uM | -4.124939 | MOAD | Kd=75.0uM | P9WIL5 | Pantothenate synthetase | COc1ccc2c(c1)cc(C(=O)OCc1cc3ccccc3o1)n2CC(=O)[O-] | 378.36 | 2.503 | 93.73 | 6 | 28 | 0 | 7 | 0.47869 |
3ivg | 1.95 | 2,009 | FG5 | B | 305 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P9WIL5 | Pantothenate synthetase | COc1ccc2c(c1)cc(CNS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)[O-] | 413.431 | 1.6245 | 113.6 | 7 | 29 | 1 | 7 | 0.492576 |
3ivh | 1.8 | 2,010 | 1LI | A | 1 | ic50 | = | 47 | nM | -7.327902 | MOAD | ic50=47.0nM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCCC1 | 473.628 | 4.0934 | 65.94 | 8 | 34 | 3 | 2 | 0.540665 |
3ivi | 2.2 | 2,010 | 2LI | A | 1 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CCc2[nH]ncc2C1 | 511.637 | 3.0413 | 94.62 | 8 | 37 | 4 | 3 | 0.374541 |
3ivi | 2.2 | 2,010 | 2LI | C | 3 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CCc2[nH]ncc2C1 | 511.637 | 3.0413 | 94.62 | 8 | 37 | 4 | 3 | 0.374541 |
3ivi | 2.2 | 2,010 | 2LI | B | 2 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CCc2[nH]ncc2C1 | 511.637 | 3.0413 | 94.62 | 8 | 37 | 4 | 3 | 0.374541 |
3ivx | 1.73 | 2,009 | FG6 | A | 303 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P9WIL5,P9WIL5 | Pantothenate synthetase,Pantothenate synthetase | COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)[O-] | 427.414 | 1.2647 | 130.67 | 6 | 30 | 1 | 8 | 0.490129 |
3ivx | 1.73 | 2,009 | FG6 | B | 302 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P9WIL5 | Pantothenate synthetase | COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)[O-] | 427.414 | 1.2647 | 130.67 | 6 | 30 | 1 | 8 | 0.490129 |
3ivx | 1.73 | 2,009 | FG6 | A | 302 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P9WIL5 | Pantothenate synthetase | COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)[O-] | 427.414 | 1.2647 | 130.67 | 6 | 30 | 1 | 8 | 0.490129 |
3iw2 | 2.19 | 2,009 | EKO | A | 665 | kd | = | 11.7 | uM | -4.931814 | MOAD | Kd=11.7uM | P9WPP1 | Cytochrome P450 CYP125 | Clc1ccc(CO[C@H](Cc2c[nH]cn2)c2ccc(Cl)cc2Cl)cc1 | 381.69 | 5.8705 | 37.91 | 6 | 24 | 1 | 2 | 0.579525 |
3iw4 | 2.8 | 2,009 | LW4 | A | 901 | ic50 | = | 2.1 | nM | -8.677781 | BindingDB | IC50=2.1nM | P17252 | Protein kinase C alpha type | C[NH+]1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1 | 439.499 | 1.013 | 95.42 | 3 | 33 | 3 | 5 | 0.414431 |
3iw4 | 2.8 | 2,009 | LW4 | B | 901 | ic50 | = | 2.1 | nM | -8.677781 | BindingDB | IC50=2.1nM | P17252,P17252 | Protein kinase C alpha type,Protein kinase C alpha type | C[NH+]1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1 | 439.499 | 1.013 | 95.42 | 3 | 33 | 3 | 5 | 0.414431 |
3iw4 | 2.8 | 2,009 | LW4 | C | 901 | ic50 | = | 2.1 | nM | -8.677781 | BindingDB | IC50=2.1nM | P17252 | Protein kinase C alpha type | C[NH+]1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1 | 439.499 | 1.013 | 95.42 | 3 | 33 | 3 | 5 | 0.414431 |
3iw5 | 2.5 | 2,009 | DF3 | A | 362 | kd | = | 0.839 | uM | -6.076238 | MOAD | Kd=0.839uM | Q16539 | Mitogen-activated protein kinase 14 | O=C(CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)Nc1ccc2c(c1)OCCO2 | 555.578 | 5.5921 | 81.59 | 8 | 39 | 2 | 6 | 0.277163 |
3iw6 | 2.1 | 2,009 | PP0 | A | 361 | kd | = | 3.29 | uM | -5.482804 | MOAD | Kd=3.29uM | Q16539 | Mitogen-activated protein kinase 14 | CCOC(=O)c1c(C)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1CC | 398.527 | 1.84244 | 55.98 | 6 | 29 | 1 | 4 | 0.755824 |
3iw8 | 2.0 | 2,009 | HIZ | A | 361 | kd | = | 13.4 | uM | -4.872895 | MOAD | Kd=13.4uM | Q16539 | Mitogen-activated protein kinase 14 | [NH3+][C@H](COCc1ccccc1)c1csc(NC(=O)Nc2ccc(F)c(Cl)c2)n1 | 421.905 | 4.0794 | 90.89 | 7 | 28 | 3 | 4 | 0.536446 |
3iwe | 1.79 | 2,009 | 646 | B | 2002 | ki | = | 11 | nM | -7.958607 | BindingDB | Ki=11nM,IC50=4.0nM | P30419 | Glycylpeptide N-tetradecanoyltransferase 1 | Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CC[NH2+]CC3)c2)cc1Cl | 496.444 | 2.58994 | 96.73 | 5 | 32 | 2 | 6 | 0.566327 |
3iwe | 1.79 | 2,009 | 646 | A | 1002 | ki | = | 11 | nM | -7.958607 | BindingDB | Ki=11nM,IC50=4.0nM | P30419 | Glycylpeptide N-tetradecanoyltransferase 1 | Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CC[NH2+]CC3)c2)cc1Cl | 496.444 | 2.58994 | 96.73 | 5 | 32 | 2 | 6 | 0.566327 |
3iww | 2.3 | 2,009 | YZE | A | 1 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | Q04609 | Glutamate carboxypeptidase 2 | C=CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-] | 515.304 | -0.6964 | 150.49 | 12 | 29 | 3 | 6 | 0.190497 |
3ix1 | 2.4 | 2,010 | NFM | A | 401 | kd | = | 200 | nM | -6.69897 | MOAD | Kd=200.0nM | Q9K9G5,Q9K9G5 | N-formyl-4-amino-5-aminomethyl-2-methylpyrimidine binding protein,N-formyl-4-amino-5-aminomethyl-2-methylpyrimidine binding protein | Cc1ncc(CNC=O)c(N)n1 | 166.184 | -0.38678 | 80.9 | 3 | 12 | 2 | 4 | 0.599237 |
3ix1 | 2.4 | 2,010 | NFM | B | 401 | kd | = | 200 | nM | -6.69897 | MOAD | Kd=200.0nM | Q9K9G5,Q9K9G5 | N-formyl-4-amino-5-aminomethyl-2-methylpyrimidine binding protein,N-formyl-4-amino-5-aminomethyl-2-methylpyrimidine binding protein | Cc1ncc(CNC=O)c(N)n1 | 166.184 | -0.38678 | 80.9 | 3 | 12 | 2 | 4 | 0.599237 |
3ix2 | 2.1 | 2,021 | AC2 | A | 302 | kd | = | 12,589 | nM | -4.900009 | BindingDB | Kd=12589nM | P9WP01,P9WP01 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(ncn2COCCO)c(=O)[nH]1 | 225.208 | -1.3318 | 119.05 | 4 | 16 | 3 | 7 | 0.554386 |
3ix2 | 2.1 | 2,021 | AC2 | B | 302 | kd | = | 12,589 | nM | -4.900009 | BindingDB | Kd=12589nM | P9WP01,P9WP01 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(ncn2COCCO)c(=O)[nH]1 | 225.208 | -1.3318 | 119.05 | 4 | 16 | 3 | 7 | 0.554386 |
3ix2 | 2.1 | 2,021 | AC2 | C | 302 | kd | = | 12,589 | nM | -4.900009 | BindingDB | Kd=12589nM | P9WP01,P9WP01 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | Nc1nc2c(ncn2COCCO)c(=O)[nH]1 | 225.208 | -1.3318 | 119.05 | 4 | 16 | 3 | 7 | 0.554386 |
3ix3 | 1.4 | 2,009 | OHN | A | 200 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084 | Transcriptional activator protein lasR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
3ix3 | 1.4 | 2,009 | OHN | B | 200 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084,P25084 | Transcriptional activator protein lasR,Transcriptional activator protein lasR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
3ix4 | 1.8 | 2,009 | TX1 | E | 174 | ec50 | = | 28 | nM | -7.552842 | BindingDB | EC50=28nM | P25084 | Transcriptional activator protein lasR | O=C(Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl | 568.605 | 5.9224 | 98.54 | 6 | 31 | 1 | 5 | 0.172261 |
3ix4 | 1.8 | 2,009 | TX1 | D | 174 | ec50 | = | 28 | nM | -7.552842 | BindingDB | EC50=28nM | P25084,P25084 | Transcriptional activator protein lasR,Transcriptional activator protein lasR | O=C(Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl | 568.605 | 5.9224 | 98.54 | 6 | 31 | 1 | 5 | 0.172261 |
3ix4 | 1.8 | 2,009 | TX1 | C | 174 | ec50 | = | 28 | nM | -7.552842 | BindingDB | EC50=28nM | P25084 | Transcriptional activator protein lasR | O=C(Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl | 568.605 | 5.9224 | 98.54 | 6 | 31 | 1 | 5 | 0.172261 |
3ix4 | 1.8 | 2,009 | TX1 | F | 174 | ec50 | = | 28 | nM | -7.552842 | BindingDB | EC50=28nM | P25084,P25084 | Transcriptional activator protein lasR,Transcriptional activator protein lasR | O=C(Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl | 568.605 | 5.9224 | 98.54 | 6 | 31 | 1 | 5 | 0.172261 |
3ix4 | 1.8 | 2,009 | TX1 | A | 174 | ec50 | = | 28 | nM | -7.552842 | BindingDB | EC50=28nM | P25084 | Transcriptional activator protein lasR | O=C(Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl | 568.605 | 5.9224 | 98.54 | 6 | 31 | 1 | 5 | 0.172261 |
3ix4 | 1.8 | 2,009 | TX1 | H | 174 | ec50 | = | 28 | nM | -7.552842 | BindingDB | EC50=28nM | P25084,P25084 | Transcriptional activator protein lasR,Transcriptional activator protein lasR | O=C(Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl | 568.605 | 5.9224 | 98.54 | 6 | 31 | 1 | 5 | 0.172261 |
3ix4 | 1.8 | 2,009 | TX1 | B | 174 | ec50 | = | 28 | nM | -7.552842 | BindingDB | EC50=28nM | P25084 | Transcriptional activator protein lasR | O=C(Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl | 568.605 | 5.9224 | 98.54 | 6 | 31 | 1 | 5 | 0.172261 |
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