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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6o9d | 2.51 | 2,019 | LTY | B | 501 | ki | = | 2 | nM | -8.69897 | BindingDB | IC50=41nM,Ki=2.0nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | [NH3+]CC1CCN(c2cc3ncccc3cc2NC(=O)c2cnn3cccnc23)CC1 | 402.482 | 1.9881 | 103.06 | 4 | 30 | 2 | 6 | 0.543375 |
6o9d | 2.51 | 2,019 | LTY | C | 501 | ki | = | 2 | nM | -8.69897 | BindingDB | IC50=41nM,Ki=2.0nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | [NH3+]CC1CCN(c2cc3ncccc3cc2NC(=O)c2cnn3cccnc23)CC1 | 402.482 | 1.9881 | 103.06 | 4 | 30 | 2 | 6 | 0.543375 |
6o9d | 2.51 | 2,019 | LTY | D | 501 | ki | = | 2 | nM | -8.69897 | BindingDB | IC50=41nM,Ki=2.0nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | [NH3+]CC1CCN(c2cc3ncccc3cc2NC(=O)c2cnn3cccnc23)CC1 | 402.482 | 1.9881 | 103.06 | 4 | 30 | 2 | 6 | 0.543375 |
6o9o | 1.586 | 2,020 | LUP | A | 510 | ki | = | 6 | nM | -8.221849 | BindingDB | EC50=39nM,IC50=67nM,Ki=6.0nM | Q9H7B4 | Histone-lysine N-methyltransferase SMYD3 | O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H]([NH2+]CCCC(F)(F)F)CC2)CC1)c1cc(C2CC2)on1 | 521.626 | 2.5407 | 109.12 | 10 | 35 | 2 | 5 | 0.460221 |
6o9x | 1.7 | 2,019 | M0S | A | 1001 | ic50 | = | 0.9 | uM | -6.045757 | MOAD | ic50=0.9uM | Q86W56 | Poly(ADP-ribose) glycohydrolase | Cn1c(=S)c2nc(SCC[NH+]3CCCC3)[nH]c2n(C)c1=O | 326.471 | 0.10039 | 60.05 | 4 | 21 | 2 | 6 | 0.618016 |
6oa1 | 1.8 | 2,019 | M0P | A | 1001 | ic50 | = | 25.7 | uM | -4.590067 | MOAD | ic50=25.7uM | Q86W56 | Poly(ADP-ribose) glycohydrolase | Cn1c(=O)c2[nH]c(SCC[NH+]3CCOCC3)nc2n(C)c1=O | 326.402 | -2.0325 | 86.35 | 4 | 22 | 2 | 7 | 0.632912 |
6oa3 | 1.9 | 2,019 | M0M | A | 1001 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | Q86W56 | Poly(ADP-ribose) glycohydrolase | Cn1c2c(c(=S)n(C)c1=O)N[C@H](SCC[NH+]1CCOCC1)N2 | 344.486 | -0.77741 | 64.66 | 4 | 22 | 3 | 8 | 0.623267 |
6oag | 2.3 | 2,019 | M2Y | F | 401 | ic50 | = | 3.7 | uM | -5.431798 | MOAD | ic50=3.7uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(N[C@H](Cc4ccccc4)P(=O)([O-])[O-])ncnc3s2)cc1Cl | 457.879 | 4.21452 | 101 | 6 | 30 | 1 | 7 | 0.43501 |
6oag | 2.3 | 2,019 | M2Y | F | 402 | ic50 | = | 3.7 | uM | -5.431798 | MOAD | ic50=3.7uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(N[C@H](Cc4ccccc4)P(=O)([O-])[O-])ncnc3s2)cc1Cl | 457.879 | 4.21452 | 101 | 6 | 30 | 1 | 7 | 0.43501 |
6oah | 2.2 | 2,019 | M2V | F | 402 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)([O-])[O-])ncnc3s2)cc1Cl | 457.879 | 4.21452 | 101 | 6 | 30 | 1 | 7 | 0.43501 |
6oak | 1.7 | 2,020 | M0M | A | 1001 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | Q86W56 | Poly(ADP-ribose) glycohydrolase | Cn1c2c(c(=S)n(C)c1=O)N[C@H](SCC[NH+]1CCOCC1)N2 | 344.486 | -0.77741 | 64.66 | 4 | 22 | 3 | 8 | 0.623267 |
6oal | 1.6 | 2,020 | M0P | A | 1001 | ic50 | = | 25.7 | uM | -4.590067 | MOAD | ic50=25.7uM | Q86W56 | Poly(ADP-ribose) glycohydrolase | Cn1c(=O)c2[nH]c(SCC[NH+]3CCOCC3)nc2n(C)c1=O | 326.402 | -2.0325 | 86.35 | 4 | 22 | 2 | 7 | 0.632912 |
6ob5 | 2.208 | 2,019 | FPP | D | 201 | kd | = | 6.1 | uM | -5.21467 | MOAD | Kd=6.1uM | P0AEX9 | Maltodextrin-binding protein | CC(C)=CCC/C(C)=C\CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-] | 379.306 | 2.7359 | 121.78 | 11 | 24 | 0 | 7 | 0.399452 |
6ob6 | 2.9 | 2,019 | NBM | A | 501 | ki | = | 0.7 | nM | -9.154902 | BindingDB | Ki=0.7nM,IC50=8.51nM | Q99808 | Equilibrative nucleoside transporter 1 | O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 | 419.419 | 0.6383 | 156.66 | 6 | 29 | 3 | 11 | 0.224069 |
6ob6 | 2.9 | 2,019 | NBM | B | 501 | ki | = | 0.7 | nM | -9.154902 | BindingDB | Ki=0.7nM,IC50=8.51nM | Q99808 | Equilibrative nucleoside transporter 1 | O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 | 419.419 | 0.6383 | 156.66 | 6 | 29 | 3 | 11 | 0.224069 |
6ob7 | 2.3 | 2,019 | 8DZ | A | 619 | ic50 | = | 18 | nM | -7.744727 | BindingDB | IC50=18nM | Q99808 | Equilibrative nucleoside transporter 1 | COc1cc(C(=O)OCCCN2CCC[N@@H+](CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC | 605.705 | 2.1228 | 115.66 | 16 | 43 | 1 | 11 | 0.224171 |
6ocj | 2.5 | 2,020 | M5A | A | 601 | kd | = | 0.000024 | M | -4.613842 | MOAD | Ka=41100.0M^-1 | P35747 | Serum albumin | C[C@H](C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1 | 259.306 | 1.8325 | 57.2 | 4 | 18 | 0 | 4 | 0.787048 |
6ock | 1.9 | 2,020 | 9KL | A | 601 | kd | = | 0.000049 | M | -4.30963 | MOAD | Ka=20400.0M^-1 | P49065 | Serum albumin | C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1 | 253.277 | 1.771 | 57.2 | 4 | 19 | 0 | 3 | 0.780181 |
6ock | 1.9 | 2,020 | 9KL | A | 602 | kd | = | 0.000049 | M | -4.30963 | MOAD | Ka=20400.0M^-1 | P49065 | Serum albumin | C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1 | 253.277 | 1.771 | 57.2 | 4 | 19 | 0 | 3 | 0.780181 |
6ocl | 2.35 | 2,020 | M5A | A | 601 | kd | = | 0.000016 | M | -4.799341 | MOAD | Ka=63000.0M^-1 | P49065 | Serum albumin | C[C@H](C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1 | 259.306 | 1.8325 | 57.2 | 4 | 18 | 0 | 4 | 0.787048 |
6od6 | 2.0 | 2,019 | M7D | A | 401 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cccc2C(N)=[NH+]1 | 389.414 | 0.86108 | 110.7 | 3 | 29 | 3 | 5 | 0.616983 |
6od6 | 2.0 | 2,019 | M7D | B | 401 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P56817 | Beta-secretase 1 | C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cccc2C(N)=[NH+]1 | 389.414 | 0.86108 | 110.7 | 3 | 29 | 3 | 5 | 0.616983 |
6od6 | 2.0 | 2,019 | M7D | C | 401 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P56817 | Beta-secretase 1 | C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cccc2C(N)=[NH+]1 | 389.414 | 0.86108 | 110.7 | 3 | 29 | 3 | 5 | 0.616983 |
6odz | 1.3 | 2,019 | M8J | A | 302 | ki | = | 0.7 | nM | -9.154902 | MOAD | Ki=0.7nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1 | 366.399 | 0.1371 | 138.67 | 4 | 25 | 3 | 5 | 0.650492 |
6odz | 1.3 | 2,019 | M8J | A | 303 | ki | = | 0.7 | nM | -9.154902 | MOAD | Ki=0.7nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1 | 366.399 | 0.1371 | 138.67 | 4 | 25 | 3 | 5 | 0.650492 |
6oe0 | 1.3 | 2,019 | M8S | A | 302 | ki | = | 1.2 | nM | -8.920819 | MOAD | Ki=1.2nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1 | 394.453 | 0.9173 | 138.67 | 4 | 27 | 3 | 5 | 0.651785 |
6oe1 | 1.45 | 2,019 | M8V | A | 303 | ki | = | 3.1 | nM | -8.508638 | MOAD | Ki=3.1nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1 | 380.426 | 0.5272 | 138.67 | 4 | 26 | 3 | 5 | 0.653951 |
6oex | 2.1 | 2,019 | M9Y | A | 503 | ki | = | 1.5 | uM | -5.823909 | MOAD | Ki=1.5uM | Q389T8,Q389T8 | Trypanothione reductase,Trypanothione reductase | FC(F)(F)C[NH2+]CC#Cc1nc(-c2ccc3c(ccn3CCC3CC[NH2+]CC3)c2)sc1C1([NH+]2CCCC2)CCCCC1 | 600.819 | 3.4436 | 55.48 | 8 | 42 | 3 | 3 | 0.269495 |
6oex | 2.1 | 2,019 | M9Y | B | 505 | ki | = | 1.5 | uM | -5.823909 | MOAD | Ki=1.5uM | Q389T8,Q389T8 | Trypanothione reductase,Trypanothione reductase | FC(F)(F)C[NH2+]CC#Cc1nc(-c2ccc3c(ccn3CCC3CC[NH2+]CC3)c2)sc1C1([NH+]2CCCC2)CCCCC1 | 600.819 | 3.4436 | 55.48 | 8 | 42 | 3 | 3 | 0.269495 |
6oey | 2.1 | 2,019 | M9S | A | 504 | ki | = | 2.1 | uM | -5.677781 | MOAD | Ki=2.1uM | Q389T8,Q389T8 | Trypanothione reductase,Trypanothione reductase | c1cc2c(ccn2C[C@@H]2CCC[NH2+]2)cc1-c1ncc(C2([NH+]3CCCC3)CCCCC2)s1 | 436.669 | 3.3287 | 38.87 | 5 | 31 | 2 | 3 | 0.632715 |
6oey | 2.1 | 2,019 | M9S | B | 506 | ki | = | 2.1 | uM | -5.677781 | MOAD | Ki=2.1uM | Q389T8 | Trypanothione reductase | c1cc2c(ccn2C[C@@H]2CCC[NH2+]2)cc1-c1ncc(C2([NH+]3CCCC3)CCCCC2)s1 | 436.669 | 3.3287 | 38.87 | 5 | 31 | 2 | 3 | 0.632715 |
6oey | 2.1 | 2,019 | M9S | B | 505 | ki | = | 2.1 | uM | -5.677781 | MOAD | Ki=2.1uM | Q389T8,Q389T8 | Trypanothione reductase,Trypanothione reductase | c1cc2c(ccn2C[C@@H]2CCC[NH2+]2)cc1-c1ncc(C2([NH+]3CCCC3)CCCCC2)s1 | 436.669 | 3.3287 | 38.87 | 5 | 31 | 2 | 3 | 0.632715 |
6oez | 2.5 | 2,019 | M9J | A | 503 | ki | = | 0.073 | uM | -7.136677 | MOAD | Ki=0.073uM | Q389T8,Q389T8 | Trypanothione reductase,Trypanothione reductase | C(#Cc1nc(-c2ccc3c(ccn3C[C@@H]3CCC[NH2+]3)c2)sc1C1([NH+]2CCCC2)CCCCC1)C[NH2+]CC1CCC1 | 558.86 | 3.0437 | 55.48 | 8 | 40 | 3 | 3 | 0.289026 |
6oez | 2.5 | 2,019 | M9J | B | 503 | ki | = | 0.073 | uM | -7.136677 | MOAD | Ki=0.073uM | Q389T8,Q389T8 | Trypanothione reductase,Trypanothione reductase | C(#Cc1nc(-c2ccc3c(ccn3C[C@@H]3CCC[NH2+]3)c2)sc1C1([NH+]2CCCC2)CCCCC1)C[NH2+]CC1CCC1 | 558.86 | 3.0437 | 55.48 | 8 | 40 | 3 | 3 | 0.289026 |
6of5 | 2.3 | 2,019 | MFJ | A | 528 | ki | = | 4.5 | uM | -5.346787 | MOAD | Ki=4.5uM | P80366,P80366 | Fe(3+)-Zn(2+) purple acid phosphatase,Fe(3+)-Zn(2+) purple acid phosphatase | CCC/C=C\CC/C=C\C=C\CO[C@@H](c1cccc2ccccc12)P(=O)([O-])[O-] | 398.439 | 5.0176 | 72.42 | 11 | 28 | 0 | 4 | 0.230623 |
6ofd | 2.2 | 2,019 | MF1 | A | 517 | ki | = | 0.5 | uM | -6.30103 | MOAD | Ki=0.5uM | P80366,P80366 | Fe(3+)-Zn(2+) purple acid phosphatase,Fe(3+)-Zn(2+) purple acid phosphatase | CCCCCCCCCCCCCCCCCCO[C@H](c1cccc2ccccc12)P(=O)([O-])[O-] | 488.649 | 8.0302 | 72.42 | 20 | 34 | 0 | 4 | 0.139638 |
6ogp | 1.53 | 2,020 | MJD | A | 102 | ic50 | = | 0.055 | uM | -7.259637 | MOAD | ic50=0.055uM | Q8ULI2 | Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1[C@H]2CO[C@H]3OC[C@@H]1[C@H]3C2)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1 | 692.782 | 4.2788 | 152.46 | 13 | 48 | 3 | 10 | 0.236809 |
6ogq | 1.41 | 2,020 | JDV | A | 103 | ic50 | = | 26 | nM | -7.585027 | MOAD | ic50=26.0nM | O38885 | Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]1[C@H]2CO[C@H]3OC[C@@H]1[C@H]3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 | 688.844 | 4.3622 | 139.32 | 13 | 47 | 3 | 10 | 0.239145 |
6ogt | 1.21 | 2,020 | JDY | A | 102 | ic50 | = | 31 | nM | -7.508638 | MOAD | ic50=31.0nM | O38893 | Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1cccc(F)c1)NC(=O)O[C@H]1[C@H]2CO[C@H]3OC[C@@H]1[C@H]3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 | 688.844 | 4.3622 | 139.32 | 13 | 47 | 3 | 10 | 0.239145 |
6ohd | 2.5 | 2,019 | MKP | A | 900 | ic50 | = | 0.42 | nM | -9.376751 | MOAD | ic50=0.42nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(C(=O)Nc2ccon2)cc1-c1cnc2c(c1)[nH]c(=O)n2C(C)(C)C | 391.431 | 3.69532 | 105.81 | 3 | 29 | 2 | 6 | 0.553907 |
6ohk | 1.2 | 2,019 | FMN | A | 201 | kd | = | 9 | nM | -8.045757 | MOAD | Kd=9.0nM | Q8RFH4 | Flavodoxin | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
6ohl | 1.85 | 2,019 | FMN | A | 201 | kd | = | 34 | nM | -7.468521 | MOAD | Kd=34.0nM | Q8RFH4 | Flavodoxin | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
6oik | NMR | 2,019 | 2CU | R | 502 | ki | = | 5,495 | nM | -5.260032 | BindingDB | Ki=5495nM,IC50=<31623nM | P08172 | Muscarinic acetylcholine receptor M2,Muscarinic acetylcholine receptor M2 | Cc1c(Cl)c(OCC(=O)N2CC[NH+](C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12 | 438.961 | 0.46822 | 101.99 | 5 | 29 | 3 | 6 | 0.629426 |
6oik | NMR | 2,019 | IXO | R | 501 | ki | = | 8.7 | nM | -8.060481 | BindingDB | Ki=8.7nM,EC50=0.280000nM | P08172 | Muscarinic acetylcholine receptor M2,Muscarinic acetylcholine receptor M2 | C[N+](C)(C)CC#CCOC1=NOCC1 | 197.258 | 0.4464 | 30.82 | 2 | 14 | 0 | 3 | 0.475048 |
6oja | 1.55 | 2,019 | MET | A | 1001 | kd | = | 0.2 | nM | -9.69897 | MOAD | Kd=0.2nM | Q9JPG4 | Lipoprotein | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
6oja | 1.55 | 2,019 | MET | B | 1001 | kd | = | 0.2 | nM | -9.69897 | MOAD | Kd=0.2nM | Q9JPG4 | Lipoprotein | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
6oja | 1.55 | 2,019 | MET | C | 1001 | kd | = | 0.2 | nM | -9.69897 | MOAD | Kd=0.2nM | Q9JPG4 | Lipoprotein | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
6oja | 1.55 | 2,019 | MET | D | 1001 | kd | = | 0.2 | nM | -9.69897 | MOAD | Kd=0.2nM | Q9JPG4 | Lipoprotein | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
6oja | 1.55 | 2,019 | MET | E | 1001 | kd | = | 0.2 | nM | -9.69897 | MOAD | Kd=0.2nM | Q9JPG4 | Lipoprotein | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
6oja | 1.55 | 2,019 | MET | F | 1001 | kd | = | 0.2 | nM | -9.69897 | MOAD | Kd=0.2nM | Q9JPG4 | Lipoprotein | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
6olx | 1.43760580022 | 2,019 | KFY | A | 301 | kd | = | 4.15 | uM | -5.381952 | MOAD | Kd=4.15uM | P07900 | Heat shock protein HSP 90-alpha | C/C=C/Cn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21 | 369.425 | 2.6012 | 97.31 | 7 | 27 | 1 | 8 | 0.639333 |
6omu | 1.41 | 2,019 | MZJ | A | 702 | ic50 | = | 8.9 | nM | -8.05061 | MOAD | ic50=8.9nM | Q06187 | Tyrosine-protein kinase BTK | C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 | 429.524 | 4.3546 | 93.37 | 7 | 32 | 2 | 6 | 0.542398 |
6ong | 1.42 | 2,019 | MWM | A | 202 | kd | = | 2,970 | uM | -2.527244 | MOAD | Kd=2970.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1cc(F)ccc1O | 126.13 | 1.83972 | 20.23 | 0 | 9 | 1 | 1 | 0.561942 |
6ong | 1.42 | 2,019 | MWM | B | 404 | kd | = | 2,970 | uM | -2.527244 | MOAD | Kd=2970.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1cc(F)ccc1O | 126.13 | 1.83972 | 20.23 | 0 | 9 | 1 | 1 | 0.561942 |
6onj | 2.3 | 2,020 | BRL | A | 501 | kd | = | 0.145 | nM | -9.838632 | BindingDB | EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1 | 357.435 | 2.4909 | 71.53 | 7 | 25 | 1 | 6 | 0.820855 |
6onk | 1.5 | 2,019 | MZG | A | 202 | kd | = | 130 | uM | -3.886057 | MOAD | Kd=130.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1cc(Cl)ccc1O | 142.585 | 2.35402 | 20.23 | 0 | 9 | 1 | 1 | 0.589767 |
6onk | 1.5 | 2,019 | MZG | B | 202 | kd | = | 130 | uM | -3.886057 | MOAD | Kd=130.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1cc(Cl)ccc1O | 142.585 | 2.35402 | 20.23 | 0 | 9 | 1 | 1 | 0.589767 |
6onr | 1.35 | 2,019 | N0D | A | 202 | kd | = | 309 | uM | -3.510042 | MOAD | Kd=309.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1ccc(O)c(C)c1 | 122.167 | 2.00904 | 20.23 | 0 | 9 | 1 | 1 | 0.557704 |
6onr | 1.35 | 2,019 | N0D | B | 202 | kd | = | 309 | uM | -3.510042 | MOAD | Kd=309.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1ccc(O)c(C)c1 | 122.167 | 2.00904 | 20.23 | 0 | 9 | 1 | 1 | 0.557704 |
6onx | 1.7 | 2,019 | MWJ | A | 202 | kd | = | 86 | uM | -4.065502 | MOAD | Kd=86.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1cc(Br)ccc1O | 187.036 | 2.46312 | 20.23 | 0 | 9 | 1 | 1 | 0.660812 |
6onx | 1.7 | 2,019 | MWJ | B | 703 | kd | = | 86 | uM | -4.065502 | MOAD | Kd=86.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1cc(Br)ccc1O | 187.036 | 2.46312 | 20.23 | 0 | 9 | 1 | 1 | 0.660812 |
6ony | 1.98 | 2,020 | HWV | A | 202 | ki | = | 4.6 | nM | -8.337242 | BindingDB | Ki=4.6nM | P25440 | Bromodomain-containing protein 2 | CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1 | 491.563 | 5.05894 | 96.35 | 6 | 36 | 3 | 5 | 0.351343 |
6ony | 1.98 | 2,020 | HWV | B | 201 | ki | = | 4.6 | nM | -8.337242 | BindingDB | Ki=4.6nM | P25440 | Bromodomain-containing protein 2 | CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1 | 491.563 | 5.05894 | 96.35 | 6 | 36 | 3 | 5 | 0.351343 |
6onz | 1.8 | 2,019 | MYJ | A | 202 | kd | = | 155 | uM | -3.809668 | MOAD | Kd=155.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1cc([N+](=O)[O-])ccc1O | 153.137 | 1.60882 | 63.37 | 1 | 11 | 1 | 3 | 0.492 |
6onz | 1.8 | 2,019 | MYJ | B | 202 | kd | = | 155 | uM | -3.809668 | MOAD | Kd=155.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1cc([N+](=O)[O-])ccc1O | 153.137 | 1.60882 | 63.37 | 1 | 11 | 1 | 3 | 0.492 |
6oo1 | 1.602 | 2,020 | JZ0 | A | 205 | kd | = | 4,594 | uM | -2.337809 | MOAD | Kd=4594.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1ccccc1O | 108.14 | 1.70062 | 20.23 | 0 | 8 | 1 | 1 | 0.535935 |
6oo1 | 1.602 | 2,020 | JZ0 | B | 404 | kd | = | 4,594 | uM | -2.337809 | MOAD | Kd=4594.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1ccccc1O | 108.14 | 1.70062 | 20.23 | 0 | 8 | 1 | 1 | 0.535935 |
6oo6 | 2.1 | 2,019 | PCR | A | 202 | kd | = | 2,682 | uM | -2.571541 | MOAD | Kd=2682.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1ccc(O)cc1 | 108.14 | 1.70062 | 20.23 | 0 | 8 | 1 | 1 | 0.535935 |
6oo6 | 2.1 | 2,019 | PCR | B | 202 | kd | = | 2,682 | uM | -2.571541 | MOAD | Kd=2682.0uM | Q9NAV7 | Dehaloperoxidase B | Cc1ccc(O)cc1 | 108.14 | 1.70062 | 20.23 | 0 | 8 | 1 | 1 | 0.535935 |
6ooe | 1.26 | 2,020 | R6Z | A | 301 | kd | = | 0.292 | uM | -6.534617 | MOAD | Kd=0.292uM | I7AP60 | Beta-lactamase | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(-c2nnn[nH]2)cc(C(F)(F)F)c1 | 401.312 | 2.3179 | 138.02 | 4 | 29 | 3 | 7 | 0.476969 |
6ooe | 1.26 | 2,020 | R6Z | B | 301 | kd | = | 0.292 | uM | -6.534617 | MOAD | Kd=0.292uM | I7AP60 | Beta-lactamase | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(-c2nnn[nH]2)cc(C(F)(F)F)c1 | 401.312 | 2.3179 | 138.02 | 4 | 29 | 3 | 7 | 0.476969 |
6oof | 1.236 | 2,020 | R6Z | A | 301 | kd | = | 11.9 | uM | -4.924453 | MOAD | Kd=11.9uM | Q9L5C7 | Beta-lactamase | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(-c2nnn[nH]2)cc(C(F)(F)F)c1 | 401.312 | 2.3179 | 138.02 | 4 | 29 | 3 | 7 | 0.476969 |
6oof | 1.236 | 2,020 | R6Z | B | 301 | kd | = | 11.9 | uM | -4.924453 | MOAD | Kd=11.9uM | Q9L5C7 | Beta-lactamase | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(-c2nnn[nH]2)cc(C(F)(F)F)c1 | 401.312 | 2.3179 | 138.02 | 4 | 29 | 3 | 7 | 0.476969 |
6ooh | 1.499 | 2,020 | J1X | A | 301 | kd | = | 2.19 | uM | -5.659556 | MOAD | Kd=2.19uM | I7AP60 | Beta-lactamase | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(-n2cccn2)cc(C(F)(F)F)c1 | 399.336 | 3.3235 | 101.38 | 4 | 29 | 2 | 6 | 0.548236 |
6ooh | 1.499 | 2,020 | J1X | B | 301 | kd | = | 2.19 | uM | -5.659556 | MOAD | Kd=2.19uM | I7AP60 | Beta-lactamase | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(-n2cccn2)cc(C(F)(F)F)c1 | 399.336 | 3.3235 | 101.38 | 4 | 29 | 2 | 6 | 0.548236 |
6ooj | 1.4 | 2,020 | J1X | A | 301 | kd | = | 19.4 | uM | -4.712198 | MOAD | Kd=19.4uM | Q9L5C7 | Beta-lactamase | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(-n2cccn2)cc(C(F)(F)F)c1 | 399.336 | 3.3235 | 101.38 | 4 | 29 | 2 | 6 | 0.548236 |
6ooj | 1.4 | 2,020 | J1X | B | 301 | kd | = | 19.4 | uM | -4.712198 | MOAD | Kd=19.4uM | Q9L5C7 | Beta-lactamase | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(-n2cccn2)cc(C(F)(F)F)c1 | 399.336 | 3.3235 | 101.38 | 4 | 29 | 2 | 6 | 0.548236 |
6ook | 1.4 | 2,020 | MZV | A | 301 | kd | = | 8.14 | uM | -5.089376 | MOAD | Kd=8.14uM | Q9L5C7 | Beta-lactamase | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(-c2ccccn2)cc(C(F)(F)F)c1 | 410.359 | 4.1998 | 96.45 | 4 | 30 | 2 | 5 | 0.525696 |
6ook | 1.4 | 2,020 | MZV | B | 301 | kd | = | 8.14 | uM | -5.089376 | MOAD | Kd=8.14uM | Q9L5C7 | Beta-lactamase | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(-c2ccccn2)cc(C(F)(F)F)c1 | 410.359 | 4.1998 | 96.45 | 4 | 30 | 2 | 5 | 0.525696 |
6ooy | 2.5 | 2,019 | A7M | C | 201 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | P01375,P01375,P01375 | Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor | Cc1ccc(C)c(Cn2c(CO)nc3ccccc32)c1 | 266.344 | 3.19374 | 38.05 | 3 | 20 | 1 | 3 | 0.79027 |
6op9 | 2.501 | 2,019 | DB8 | A | 1101 | kd | = | 0.77 | nM | -9.113509 | BindingDB | Kd=0.770000nM | P21860 | Receptor tyrosine-protein kinase erbB-3 | COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 531.464 | 3.77328 | 84.08 | 9 | 36 | 2 | 7 | 0.407013 |
6oph | 2.4 | 2,019 | 6QB | A | 401 | kd | = | 1.6 | nM | -8.79588 | BindingDB | IC50=3.1nM,Kd=1.6nM | P28482 | Mitogen-activated protein kinase 1 | Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1 | 440.866 | 3.1566 | 97.86 | 6 | 31 | 2 | 8 | 0.477686 |
6opv | 1.91 | 2,019 | 017 | B | 101 | ki | = | 12.8 | nM | -7.89279 | MOAD | Ki=12.8nM | Q7ZCI0,Q7ZCI0 | Protease NL4-3,Protease NL4-3 | 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 |
6opw | 2.1 | 2,019 | 017 | A | 101 | ki | = | 23.2 | nM | -7.634512 | MOAD | Ki=23.2nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | 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 |
6opx | 2.03 | 2,019 | 017 | B | 101 | ki | = | 172.7 | nM | -6.762708 | MOAD | Ki=172.7nM | Q7ZCI0,Q7ZCI0 | Protease NL4-3,Protease NL4-3 | 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 |
6opy | 2.13 | 2,019 | 017 | A | 101 | ki | = | 156.4 | nM | -6.805763 | MOAD | Ki=156.4nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | 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 |
6opz | 2.201 | 2,019 | 017 | A | 101 | ki | = | 759.2 | nM | -6.119644 | MOAD | Ki=759.2nM | P12497,P12497 | Protease NL4-3,Protease NL4-3 | 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 |
6oqa | 2.2 | 2,020 | 60Z | A | 201 | kd | = | 41.2 | nM | -7.385103 | MOAD | Kd=41.2nM | P62942,Q9BV73,Q9BV73 | Peptidyl-prolyl cis-trans isomerase FKBP1A,Centrosome-associated protein CEP250,Centrosome-associated protein CEP250 | CC[C@H](Cc1ccccc1)[C@@H]1/C=C/C/C=C/C[C@@H](C)[C@H](O)[C@@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1 | 609.804 | 5.1603 | 113.37 | 4 | 44 | 2 | 7 | 0.275479 |
6oqa | 2.2 | 2,020 | 60Z | B | 201 | kd | = | 41.2 | nM | -7.385103 | MOAD | Kd=41.2nM | Q9BV73,P62942,Q9BV73 | Centrosome-associated protein CEP250,Peptidyl-prolyl cis-trans isomerase FKBP1A,Centrosome-associated protein CEP250 | CC[C@H](Cc1ccccc1)[C@@H]1/C=C/C/C=C/C[C@@H](C)[C@H](O)[C@@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1 | 609.804 | 5.1603 | 113.37 | 4 | 44 | 2 | 7 | 0.275479 |
6oqa | 2.2 | 2,020 | 60Z | E | 201 | kd | = | 41.2 | nM | -7.385103 | MOAD | Kd=41.2nM | Q9BV73,P62942,Q9BV73 | Centrosome-associated protein CEP250,Peptidyl-prolyl cis-trans isomerase FKBP1A,Centrosome-associated protein CEP250 | CC[C@H](Cc1ccccc1)[C@@H]1/C=C/C/C=C/C[C@@H](C)[C@H](O)[C@@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1 | 609.804 | 5.1603 | 113.37 | 4 | 44 | 2 | 7 | 0.275479 |
6oqa | 2.2 | 2,020 | 60Z | F | 201 | kd | = | 41.2 | nM | -7.385103 | MOAD | Kd=41.2nM | Q9BV73,Q9BV73,P62942 | Centrosome-associated protein CEP250,Centrosome-associated protein CEP250,Peptidyl-prolyl cis-trans isomerase FKBP1A | CC[C@H](Cc1ccccc1)[C@@H]1/C=C/C/C=C/C[C@@H](C)[C@H](O)[C@@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1 | 609.804 | 5.1603 | 113.37 | 4 | 44 | 2 | 7 | 0.275479 |
6oqb | 1.6 | 2,019 | N0J | A | 401 | ki | = | 0.00004 | uM | -10.39794 | MOAD | Ki=4e-05uM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | CC[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O | 599.193 | 5.3884 | 95.94 | 1 | 41 | 2 | 6 | 0.427556 |
6oqc | 1.8 | 2,019 | N0S | A | 501 | ki | = | 0.00005 | uM | -10.30103 | MOAD | Ki=5e-05uM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | C[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O | 585.166 | 4.9983 | 95.94 | 0 | 40 | 2 | 6 | 0.423279 |
6oqc | 1.8 | 2,019 | N0S | B | 501 | ki | = | 0.00005 | uM | -10.30103 | MOAD | Ki=5e-05uM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | C[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O | 585.166 | 4.9983 | 95.94 | 0 | 40 | 2 | 6 | 0.423279 |
6oqd | 1.48 | 2,019 | N0M | A | 401 | ki | = | 0.00014 | uM | -9.853872 | MOAD | Ki=0.00014uM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | C[C@@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O | 587.182 | 5.2223 | 95.94 | 0 | 40 | 2 | 6 | 0.439247 |
6oql | 2.707 | 2,020 | N1A | A | 4000 | ki | = | 4.9 | nM | -8.309804 | BindingDB | Ki=4.9nM | Q00534 | Cyclin-dependent kinase 6 | C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC[NH+](C)CC5)cn4)ncc3F)c21 | 437.547 | 2.2399 | 76.2 | 4 | 32 | 2 | 7 | 0.652122 |
6oqn | 1.7 | 2,019 | N0P | A | 401 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | O=C1NS(=O)(=O)CCOCCCCCCN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32 | 519.063 | 4.0732 | 84.94 | 0 | 35 | 1 | 6 | 0.565575 |
6oqn | 1.7 | 2,019 | N0P | B | 401 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | O=C1NS(=O)(=O)CCOCCCCCCN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32 | 519.063 | 4.0732 | 84.94 | 0 | 35 | 1 | 6 | 0.565575 |
6oqo | 1.977 | 2,020 | N1J | A | 401 | ki | = | 2.2 | nM | -8.657577 | BindingDB | Ki=2.2nM | Q00534 | Cyclin-dependent kinase 6 | CC[NH+]1CC2(CN(c3ccc(Nc4ncc(F)c(-c5cnn6c5[C@H](C)CCCC6)n4)nc3)C2)C1 | 463.585 | 2.63 | 76.2 | 5 | 34 | 2 | 7 | 0.606001 |
6oqx | 2.004 | 2,019 | N1V | A | 601 | ec50 | = | 600 | nM | -6.221849 | BindingDB | EC50=600nM | O00482 | Nuclear receptor subfamily 5 group A member 2 | C=C(c1ccccc1)[C@@]12CC[C@H](OS(N)(=O)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 | 465.659 | 6.5128 | 69.39 | 10 | 33 | 1 | 3 | 0.406511 |
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