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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6ykw | 2.46 | 2,020 | OVZ | A | 1103 | ki | = | 1,260.73 | nM | -5.899378 | MOAD | Ki=1260.73nM | Q5FAJ3 | Leucine--tRNA ligase | CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(C[NH2+]Cc3ccccc3)nn2)[C@H](O)[C@@H]1O | 570.713 | -1.9071 | 197.12 | 15 | 39 | 5 | 10 | 0.162236 |
6ykx | 2.41 | 2,020 | OW2 | A | 1101 | ki | = | 182.35 | nM | -6.739094 | MOAD | Ki=182.35nM | Q5FAJ3 | Leucine--tRNA ligase | CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)NCc3ccccc3)nn2)[C@H](O)[C@@H]1O | 612.73 | -1.1713 | 221.64 | 15 | 42 | 6 | 11 | 0.141383 |
6yl4 | 2.001 | 2,020 | OWW | A | 601 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | P34913 | Bifunctional epoxide hydrolase 2 | C[C@H](C#Cc1cccc(C(=O)NCC[C@@H](c2ccccc2)c2ccc(OC(F)(F)F)cc2)c1)N(O)C(N)=O | 525.527 | 5.0471 | 104.89 | 8 | 38 | 3 | 4 | 0.21757 |
6yma | 2.5 | 2,020 | AZM | A | 302 | kd | = | 17 | nM | -7.769551 | BindingDB | Ki=12nM,Kd=17nM,IC50=6.7nM | P00918 | carbonic anhydrase 2 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
6yo3 | 1.84 | 2,020 | P3K | A | 202 | kd | = | 1.11 | mM | -2.954677 | MOAD | Kd=1.11mM | Q05097 | PA-I galactophilic lectin | N#Cc1cccc(O)c1O | 135.122 | 0.96948 | 64.25 | 0 | 10 | 2 | 3 | 0.520723 |
6yo3 | 1.84 | 2,020 | P3K | C | 202 | kd | = | 1.11 | mM | -2.954677 | MOAD | Kd=1.11mM | Q05097 | PA-I galactophilic lectin | N#Cc1cccc(O)c1O | 135.122 | 0.96948 | 64.25 | 0 | 10 | 2 | 3 | 0.520723 |
6yoj | 1.361 | 2,021 | P4N | A | 701 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | Q05397 | Focal adhesion kinase 1 | CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 | 491.495 | 4.1393 | 113.08 | 6 | 34 | 3 | 7 | 0.47505 |
6ypg | 1.51 | 2,020 | N5Q | A | 401 | kd | = | 110 | nM | -6.958607 | BindingDB | IC50=600nM,Kd=110nM,Ki=180nM | P68400 | Casein kinase II subunit alpha | O=C([O-])c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O | 361.402 | 3.776 | 85.28 | 4 | 26 | 2 | 6 | 0.577774 |
6yph | 1.67 | 2,020 | N5Q | A | 401 | kd | = | 110 | nM | -6.958607 | BindingDB | IC50=600nM,Kd=110nM,Ki=180nM | P68400 | Casein kinase II subunit alpha | O=C([O-])c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O | 361.402 | 3.776 | 85.28 | 4 | 26 | 2 | 6 | 0.577774 |
6yph | 1.67 | 2,020 | N5Q | B | 401 | kd | = | 110 | nM | -6.958607 | BindingDB | IC50=600nM,Kd=110nM,Ki=180nM | P68400 | Casein kinase II subunit alpha | O=C([O-])c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O | 361.402 | 3.776 | 85.28 | 4 | 26 | 2 | 6 | 0.577774 |
6ypj | 1.64 | 2,020 | P5W | A | 402 | ki | = | 1,100 | nM | -5.958607 | BindingDB | Ki=1100nM,IC50=9000nM | P68400 | Casein kinase II subunit alpha | O=C([O-])c1ccc(Nc2nc(-c3ccccc3)cs2)cc1 | 295.343 | 2.9172 | 65.05 | 4 | 21 | 1 | 5 | 0.803452 |
6ypw | 1.1 | 2,021 | P75 | A | 302 | ki | = | 9.3 | nM | -8.031517 | BindingDB | Ki=9.3nM | P00918 | Carbonic anhydrase 2 | Cc1cn([C@H]2C[C@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O | 478.487 | -0.81598 | 184.42 | 7 | 33 | 3 | 11 | 0.390291 |
6yqp | 1.25 | 2,020 | P8N | A | 204 | ic50 | = | 1.35 | uM | -5.869666 | MOAD | ic50=1.35uM | O60885 | Bromodomain-containing protein 4 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=[NH+][C@@H](CC(=O)NCc1ccc(/C=C/C(=O)NO)cc1)c1nnc(C)n1-2 | 576.102 | 3.10526 | 123.11 | 7 | 40 | 4 | 7 | 0.153174 |
6yqq | 2.5 | 2,020 | PRP | A | 403 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | A0A5S9CYM0 | ForT-PRPP complex | O=P([O-])([O-])OC[C@H]1O[C@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 385.027 | -5.3913 | 243.89 | 7 | 22 | 2 | 14 | 0.388481 |
6yqw | 1.5 | 2,021 | 82I | A | 201 | ic50 | = | 25,119 | nM | -4.599998 | BindingDB | IC50=25119nM | Q9H8M2 | Bromodomain-containing protein 9 | CNc1cnn(C)c(=O)c1Cl | 173.603 | 0.4754 | 46.92 | 1 | 11 | 1 | 4 | 0.672041 |
6yqz | 1.39 | 2,021 | P8W | A | 201 | ic50 | = | 12,589 | nM | -4.900009 | BindingDB | IC50=12589nM | O60885 | Bromodomain-containing protein 4 | Cc1c(NCc2ccccc2-c2ccccc2)cnn(C)c1=O | 305.381 | 3.36782 | 46.92 | 4 | 23 | 1 | 4 | 0.803678 |
6yri | 1.6 | 2,021 | DHC | A | 302 | ki | = | 1,610 | nM | -5.793174 | BindingDB | Ki=1610nM | P00918 | Carbonic anhydrase 2 | O=C([O-])/C=C/c1ccc(O)c(O)c1 | 179.151 | -0.1391 | 80.59 | 2 | 13 | 2 | 4 | 0.488787 |
6yrp | 1.95 | 2,020 | PJB | A | 404 | kd | = | 389 | nM | -6.41005 | MOAD | Kd=389.0nM | B8QIQ9 | Metallo-beta-lactamase VIM-2-like protein | COc1ccc(O)c(-c2n[nH]c(=S)n2NCc2ccccc2C(=O)[O-])c1 | 371.398 | 1.42909 | 115.23 | 6 | 26 | 3 | 8 | 0.56149 |
6ysk | 1.21 | 2,020 | PJK | A | 508 | ic50 | = | 0.11 | uM | -6.958607 | MOAD | ic50=0.11uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | O=C([O-])[C@H]1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1 | 292.664 | 1.935 | 43.37 | 2 | 19 | 0 | 3 | 0.836484 |
6yta | 2.3 | 2,020 | IYZ | A | 702 | ki | = | 0.229 | uM | -6.640165 | MOAD | Ki=0.229uM | P49759 | Dual specificity protein kinase CLK1 | CC(=O)c1cccc(-c2cnc3ccc(NCC4CC4)nn23)c1 | 306.369 | 3.4208 | 59.29 | 5 | 23 | 1 | 5 | 0.73377 |
6ytd | 2.0 | 2,020 | EAE | A | 501 | ki | = | 0.671 | uM | -6.173277 | MOAD | Ki=0.671uM | P49759 | Dual specificity protein kinase CLK1 | CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21 | 249.335 | 3.0576 | 29.54 | 3 | 17 | 0 | 4 | 0.770003 |
6yte | 2.3 | 2,020 | EAE | C | 501 | kd | = | 0.075 | uM | -7.124939 | MOAD | Kd=0.075uM | P49759 | Dual specificity protein kinase CLK1 | CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21 | 249.335 | 3.0576 | 29.54 | 3 | 17 | 0 | 4 | 0.770003 |
6ytg | 1.95 | 2,020 | KHC | A | 501 | ki | = | 0.136 | uM | -6.866461 | MOAD | Ki=0.136uM | P49759 | Dual specificity protein kinase CLK1 | Cn1c2c(c3ccc(Cl)c(Cl)c31)[C@H](C#N)C1(CC[NH2+]CC1)NC2=O | 364.256 | 1.93168 | 74.43 | 0 | 24 | 2 | 3 | 0.749779 |
6ytm | 1.56 | 2,020 | PMW | A | 501 | kd | = | 65 | nM | -7.187087 | MOAD | Kd=65.0nM | P25440 | Bromodomain-containing protein 2 | CC[C@@H](C(=O)OC)[C@@H]1[NH+]=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 | 443.98 | 3.07936 | 70.98 | 4 | 30 | 1 | 6 | 0.628868 |
6ytm | 1.56 | 2,020 | PMW | B | 501 | kd | = | 65 | nM | -7.187087 | MOAD | Kd=65.0nM | P25440 | Bromodomain-containing protein 2 | CC[C@@H](C(=O)OC)[C@@H]1[NH+]=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 | 443.98 | 3.07936 | 70.98 | 4 | 30 | 1 | 6 | 0.628868 |
6ytw | 2.0 | 2,020 | EAE | A | 512 | kd | = | 7.78 | uM | -5.10902 | MOAD | Kd=7.78uM | P49761 | Dual specificity protein kinase CLK3 | CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21 | 249.335 | 3.0576 | 29.54 | 3 | 17 | 0 | 4 | 0.770003 |
6ytw | 2.0 | 2,020 | EAE | B | 512 | kd | = | 7.78 | uM | -5.10902 | MOAD | Kd=7.78uM | P49761 | Dual specificity protein kinase CLK3 | CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21 | 249.335 | 3.0576 | 29.54 | 3 | 17 | 0 | 4 | 0.770003 |
6yty | 1.76 | 2,020 | EAE | A | 502 | kd | = | 3,000 | nM | -5.522879 | BindingDB | Kd=3000nM | P49761 | Dual specificity protein kinase CLK3 | CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21 | 249.335 | 3.0576 | 29.54 | 3 | 17 | 0 | 4 | 0.770003 |
6yuw | 1.94 | 2,020 | PQZ | A | 503 | ic50 | = | 12.7 | uM | -4.896196 | MOAD | ic50=12.7uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | Cc1cc(C(=O)[O-])c(C)n1CC1CC1 | 192.238 | 0.87844 | 45.06 | 3 | 14 | 0 | 3 | 0.713198 |
6yuy | 2.0 | 2,020 | PQH | A | 518 | ic50 | = | 6.7 | uM | -5.173925 | MOAD | ic50=6.7uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | Cc1[nH]c(C(F)(F)F)cc1C(=O)[O-] | 192.116 | 0.70542 | 55.92 | 1 | 13 | 1 | 2 | 0.711692 |
6yv0 | 2.0 | 2,020 | PQT | A | 506 | ic50 | = | 18.6 | uM | -4.730487 | MOAD | ic50=18.6uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | O=C([O-])[C@@H]1CCN(c2ccccc2Cl)C1 | 224.667 | 0.9162 | 43.37 | 2 | 15 | 0 | 3 | 0.750401 |
6yv2 | 2.1 | 2,020 | PUE | A | 502 | ic50 | = | 48 | uM | -4.318759 | MOAD | ic50=48.0uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | O=C([O-])[C@@H]1CCN(c2ccccc2)C1 | 190.222 | 0.2628 | 43.37 | 2 | 14 | 0 | 3 | 0.671657 |
6yv4 | 2.0 | 2,020 | PQK | A | 501 | ic50 | = | 6.3 | uM | -5.200659 | MOAD | ic50=6.3uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | Cc1cc(C(=O)[O-])c(C)n1C1CC1 | 178.211 | 0.80334 | 45.06 | 2 | 13 | 0 | 3 | 0.672112 |
6yvy | 1.918 | 2,021 | P1E | A | 701 | ic50 | = | 3,800 | nM | -5.420216 | BindingDB | IC50=3800nM | Q05397 | Focal adhesion kinase 1 | CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3[NH+](C)C)n2)cc1 | 459.518 | 1.6246 | 100.45 | 7 | 31 | 4 | 6 | 0.502317 |
6yvy | 1.918 | 2,021 | P1E | B | 701 | ic50 | = | 3,800 | nM | -5.420216 | BindingDB | IC50=3800nM | Q05397 | Focal adhesion kinase 1 | CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3[NH+](C)C)n2)cc1 | 459.518 | 1.6246 | 100.45 | 7 | 31 | 4 | 6 | 0.502317 |
6yvy | 1.918 | 2,021 | P1E | C | 802 | ic50 | = | 3,800 | nM | -5.420216 | BindingDB | IC50=3800nM | Q05397 | Focal adhesion kinase 1 | CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3[NH+](C)C)n2)cc1 | 459.518 | 1.6246 | 100.45 | 7 | 31 | 4 | 6 | 0.502317 |
6yvy | 1.918 | 2,021 | P1E | D | 701 | ic50 | = | 3,800 | nM | -5.420216 | BindingDB | IC50=3800nM | Q05397 | Focal adhesion kinase 1 | CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3[NH+](C)C)n2)cc1 | 459.518 | 1.6246 | 100.45 | 7 | 31 | 4 | 6 | 0.502317 |
6yw2 | 2.14 | 2,020 | UN9 | A | 502 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=300nM,EC50=79000nM,Kd=80nM | Q9GZT9 | Egl nine homolog 1 | O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O | 279.659 | 0.0735 | 102.35 | 3 | 19 | 2 | 5 | 0.774373 |
6yxi | 1.34 | 2,020 | PZ8 | A | 1501 | ic50 | = | 14 | uM | -4.853872 | MOAD | ic50=14.0uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | Cc1cc(C(=O)[O-])c(C)n1-c1cccc(Cl)c1 | 248.689 | 2.11104 | 45.06 | 2 | 17 | 0 | 3 | 0.81718 |
6z15 | 2.5 | 2,021 | 2BA | A | 401 | ec50 | = | 200 | nM | -6.69897 | BindingDB | EC50=200nM | Q86WV6 | Stimulator of interferon protein | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 656.402 | -2.8988 | 315.34 | 2 | 44 | 4 | 22 | 0.157187 |
6z36 | 1.37 | 2,020 | Q5Z | A | 804 | ic50 | = | 54 | nM | -7.267606 | BindingDB | IC50=54nM | Q04771 | Activin receptor type I | COc1cc(-c2cncc(-c3ccc(C4CC[NH2+]CC4)cc3)c2C)cc(OC)c1OC | 419.545 | 4.19062 | 57.19 | 6 | 31 | 1 | 4 | 0.650919 |
6z36 | 1.37 | 2,020 | Q5Z | B | 603 | ic50 | = | 54 | nM | -7.267606 | BindingDB | IC50=54nM | Q04771 | Activin receptor type I | COc1cc(-c2cncc(-c3ccc(C4CC[NH2+]CC4)cc3)c2C)cc(OC)c1OC | 419.545 | 4.19062 | 57.19 | 6 | 31 | 1 | 4 | 0.650919 |
6z45 | 3.37 | 2,020 | Q6E | A | 401 | ic50 | <= | 4 | nM | -8.39794 | BindingDB | IC50=<4.0nM | P50750 | Cyclin-dependent kinase 9 | CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1 | 429.952 | 3.8142 | 88.91 | 4 | 30 | 2 | 5 | 0.772789 |
6z4b | 2.5 | 2,020 | 9LL | A | 1102 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P00533 | Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O | 383.404 | 3.3236 | 82.53 | 4 | 27 | 2 | 5 | 0.724063 |
6z4b | 2.5 | 2,020 | 9LL | B | 1102 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P00533 | Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O | 383.404 | 3.3236 | 82.53 | 4 | 27 | 2 | 5 | 0.724063 |
6z4d | 2.0 | 2,020 | 57N | B | 1102 | ic50 | >= | 50,000 | nM | -4.30103 | BindingDB | IC50=>50000nM | P00533 | Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O | 349.415 | 3.4789 | 62.3 | 4 | 25 | 1 | 4 | 0.784298 |
6z6a | 2.37 | 2,020 | Q9E | A | 701 | kd | = | 3.7 | uM | -5.431798 | MOAD | Kd=3.7uM | Q14145,Q14145 | Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1 | CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O | 490.582 | 0.1589 | 125.12 | 3 | 34 | 2 | 7 | 0.578408 |
6z7u | 2.58 | 2,020 | BIT | A | 803 | ic50 | = | 4,900 | nM | -5.309804 | BindingDB | IC50=4900nM | P08799 | Myosin-2 heavy chain | Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccccc3)C1=N2 | 292.338 | 2.86272 | 52.9 | 1 | 22 | 1 | 4 | 0.87902 |
6z86 | 2.206 | 2,020 | QBQ | A | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | B | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | C | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | D | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | E | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | F | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | G | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | H | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | I | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | J | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | K | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | L | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | M | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | N | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | O | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | P | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | Q | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | R | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | S | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z86 | 2.206 | 2,020 | QBQ | T | 302 | kd | = | 798 | uM | -3.097997 | MOAD | Kd=798.0uM | P30793,P30793,P30793 | GTP cyclohydrolase 1,GTP cyclohydrolase 1,GTP cyclohydrolase 1 | Nc1nc2c(ccn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.161 | -4.2587 | 297.53 | 8 | 32 | 4 | 17 | 0.240427 |
6z9b | 2.17 | 2,020 | QCQ | A | 604 | ic50 | = | 0.7 | nM | -9.154902 | MOAD | ic50=0.7nM | P21589 | 5'-nucleotidase | O=P([O-])([O-])C[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H](F)[C@@H]1O | 548.768 | 0.1294 | 197.64 | 9 | 35 | 2 | 13 | 0.27093 |
6z9d | 1.9 | 2,020 | QDH | A | 604 | ki | = | 5 | pM | -11.30103 | MOAD | Ki=5.0pM | P21589 | 5'-nucleotidase | C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O)c1ccccc1F | 577.806 | 0.4573 | 204.98 | 9 | 37 | 3 | 13 | 0.234173 |
6za4 | 2.092 | 2,020 | M83 | A | 501 | ic50 | = | 6.3 | uM | -5.200659 | MOAD | ic50=6.3uM | P9WFX1 | Salicylate synthase | N#Cc1cccc(-c2ccc(C(=O)[O-])o2)c1 | 212.184 | 1.18178 | 77.06 | 2 | 16 | 0 | 4 | 0.748399 |
6za4 | 2.092 | 2,020 | M83 | B | 501 | ic50 | = | 6.3 | uM | -5.200659 | MOAD | ic50=6.3uM | P9WFX1 | Salicylate synthase | N#Cc1cccc(-c2ccc(C(=O)[O-])o2)c1 | 212.184 | 1.18178 | 77.06 | 2 | 16 | 0 | 4 | 0.748399 |
6za4 | 2.092 | 2,020 | M83 | C | 501 | ic50 | = | 6.3 | uM | -5.200659 | MOAD | ic50=6.3uM | P9WFX1 | Salicylate synthase | N#Cc1cccc(-c2ccc(C(=O)[O-])o2)c1 | 212.184 | 1.18178 | 77.06 | 2 | 16 | 0 | 4 | 0.748399 |
6za4 | 2.092 | 2,020 | M83 | D | 501 | ic50 | = | 6.3 | uM | -5.200659 | MOAD | ic50=6.3uM | P9WFX1 | Salicylate synthase | N#Cc1cccc(-c2ccc(C(=O)[O-])o2)c1 | 212.184 | 1.18178 | 77.06 | 2 | 16 | 0 | 4 | 0.748399 |
6zci | 1.976 | 2,020 | QFN | A | 201 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | O60885 | Bromodomain-containing protein 4 | Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O | 408.889 | 3.93674 | 60.13 | 3 | 29 | 0 | 5 | 0.659153 |
6ze8 | 1.5 | 2,020 | QGB | A | 401 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | Q13231,Q13231 | Chitotriosidase-1,Chitotriosidase-1 | C[C@H]1C[N@@H+](C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1 | 391.927 | 0.924 | 84.5 | 4 | 27 | 3 | 5 | 0.721486 |
6ze8 | 1.5 | 2,020 | QGB | B | 401 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | Q13231 | Chitotriosidase-1 | C[C@H]1C[N@@H+](C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1 | 391.927 | 0.924 | 84.5 | 4 | 27 | 3 | 5 | 0.721486 |
6ze8 | 1.5 | 2,020 | QGB | C | 401 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | Q13231 | Chitotriosidase-1 | C[C@H]1C[N@@H+](C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1 | 391.927 | 0.924 | 84.5 | 4 | 27 | 3 | 5 | 0.721486 |
6ze8 | 1.5 | 2,020 | QGB | D | 401 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | Q13231,Q13231 | Chitotriosidase-1,Chitotriosidase-1 | C[C@H]1C[N@@H+](C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1 | 391.927 | 0.924 | 84.5 | 4 | 27 | 3 | 5 | 0.721486 |
6ze8 | 1.5 | 2,020 | QGB | E | 401 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | Q13231 | Chitotriosidase-1 | C[C@H]1C[N@@H+](C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1 | 391.927 | 0.924 | 84.5 | 4 | 27 | 3 | 5 | 0.721486 |
6ze8 | 1.5 | 2,020 | QGB | F | 401 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | Q13231 | Chitotriosidase-1 | C[C@H]1C[N@@H+](C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1 | 391.927 | 0.924 | 84.5 | 4 | 27 | 3 | 5 | 0.721486 |
6zfh | 2.439 | 2,021 | QV2 | A | 402 | ic50 | = | 4,212.9 | nM | -5.375419 | BindingDB | IC50=4212.9nM | P51570,P51570,P51570,P51570 | Galactokinase,Galactokinase,Galactokinase,Galactokinase | O=C1CCCC2=C1C1(CCCC1)[NH+]=C(Nc1nc3ccccc3o1)N2 | 337.403 | 1.5994 | 81.13 | 1 | 25 | 3 | 5 | 0.736383 |
6zfh | 2.439 | 2,021 | QV2 | B | 402 | ic50 | = | 4,212.9 | nM | -5.375419 | BindingDB | IC50=4212.9nM | P51570,P51570,P51570,P51570 | Galactokinase,Galactokinase,Galactokinase,Galactokinase | O=C1CCCC2=C1C1(CCCC1)[NH+]=C(Nc1nc3ccccc3o1)N2 | 337.403 | 1.5994 | 81.13 | 1 | 25 | 3 | 5 | 0.736383 |
6zfh | 2.439 | 2,021 | QV2 | C | 402 | ic50 | = | 4,212.9 | nM | -5.375419 | BindingDB | IC50=4212.9nM | P51570,P51570 | Galactokinase,Galactokinase | O=C1CCCC2=C1C1(CCCC1)[NH+]=C(Nc1nc3ccccc3o1)N2 | 337.403 | 1.5994 | 81.13 | 1 | 25 | 3 | 5 | 0.736383 |
6zfh | 2.439 | 2,021 | QV2 | D | 402 | ic50 | = | 4,212.9 | nM | -5.375419 | BindingDB | IC50=4212.9nM | P51570,P51570 | Galactokinase,Galactokinase | O=C1CCCC2=C1C1(CCCC1)[NH+]=C(Nc1nc3ccccc3o1)N2 | 337.403 | 1.5994 | 81.13 | 1 | 25 | 3 | 5 | 0.736383 |
6zfh | 2.439 | 2,021 | QV2 | E | 402 | ic50 | = | 4,212.9 | nM | -5.375419 | BindingDB | IC50=4212.9nM | P51570,P51570 | Galactokinase,Galactokinase | O=C1CCCC2=C1C1(CCCC1)[NH+]=C(Nc1nc3ccccc3o1)N2 | 337.403 | 1.5994 | 81.13 | 1 | 25 | 3 | 5 | 0.736383 |
6zfh | 2.439 | 2,021 | QV2 | F | 402 | ic50 | = | 4,212.9 | nM | -5.375419 | BindingDB | IC50=4212.9nM | P51570,P51570 | Galactokinase,Galactokinase | O=C1CCCC2=C1C1(CCCC1)[NH+]=C(Nc1nc3ccccc3o1)N2 | 337.403 | 1.5994 | 81.13 | 1 | 25 | 3 | 5 | 0.736383 |
6zfh | 2.439 | 2,021 | QV2 | G | 402 | ic50 | = | 4,212.9 | nM | -5.375419 | BindingDB | IC50=4212.9nM | P51570,P51570 | Galactokinase,Galactokinase | O=C1CCCC2=C1C1(CCCC1)[NH+]=C(Nc1nc3ccccc3o1)N2 | 337.403 | 1.5994 | 81.13 | 1 | 25 | 3 | 5 | 0.736383 |
6zgp | 2.01 | 2,020 | QKQ | A | 403 | ki | = | 1.09 | uM | -5.962574 | MOAD | Ki=1.09uM | A0A059ZPP5,A0A059ZPP5 | Carnitine monooxygenase oxygenase subunit,Carnitine monooxygenase oxygenase subunit | COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1 | 387.443 | 3.322 | 81.93 | 7 | 29 | 1 | 6 | 0.492074 |
6zgp | 2.01 | 2,020 | QKQ | B | 403 | ki | = | 1.09 | uM | -5.962574 | MOAD | Ki=1.09uM | A0A059ZPP5,A0A059ZPP5 | Carnitine monooxygenase oxygenase subunit,Carnitine monooxygenase oxygenase subunit | COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1 | 387.443 | 3.322 | 81.93 | 7 | 29 | 1 | 6 | 0.492074 |
6zgp | 2.01 | 2,020 | QKQ | C | 403 | ki | = | 1.09 | uM | -5.962574 | MOAD | Ki=1.09uM | A0A059ZPP5,A0A059ZPP5 | Carnitine monooxygenase oxygenase subunit,Carnitine monooxygenase oxygenase subunit | COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1 | 387.443 | 3.322 | 81.93 | 7 | 29 | 1 | 6 | 0.492074 |
6zgp | 2.01 | 2,020 | QKQ | D | 403 | ki | = | 1.09 | uM | -5.962574 | MOAD | Ki=1.09uM | A0A059ZPP5,A0A059ZPP5 | Carnitine monooxygenase oxygenase subunit,Carnitine monooxygenase oxygenase subunit | COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1 | 387.443 | 3.322 | 81.93 | 7 | 29 | 1 | 6 | 0.492074 |
6zgp | 2.01 | 2,020 | QKQ | E | 403 | ki | = | 1.09 | uM | -5.962574 | MOAD | Ki=1.09uM | A0A059ZPP5,A0A059ZPP5 | Carnitine monooxygenase oxygenase subunit,Carnitine monooxygenase oxygenase subunit | COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1 | 387.443 | 3.322 | 81.93 | 7 | 29 | 1 | 6 | 0.492074 |
6zgp | 2.01 | 2,020 | QKQ | F | 403 | ki | = | 1.09 | uM | -5.962574 | MOAD | Ki=1.09uM | A0A059ZPP5,A0A059ZPP5 | Carnitine monooxygenase oxygenase subunit,Carnitine monooxygenase oxygenase subunit | COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1 | 387.443 | 3.322 | 81.93 | 7 | 29 | 1 | 6 | 0.492074 |
6zgp | 2.01 | 2,020 | QKQ | G | 403 | ki | = | 1.09 | uM | -5.962574 | MOAD | Ki=1.09uM | A0A059ZPP5,A0A059ZPP5 | Carnitine monooxygenase oxygenase subunit,Carnitine monooxygenase oxygenase subunit | COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1 | 387.443 | 3.322 | 81.93 | 7 | 29 | 1 | 6 | 0.492074 |
6zgp | 2.01 | 2,020 | QKQ | H | 403 | ki | = | 1.09 | uM | -5.962574 | MOAD | Ki=1.09uM | A0A059ZPP5,A0A059ZPP5 | Carnitine monooxygenase oxygenase subunit,Carnitine monooxygenase oxygenase subunit | COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1 | 387.443 | 3.322 | 81.93 | 7 | 29 | 1 | 6 | 0.492074 |
6zgp | 2.01 | 2,020 | QKQ | I | 403 | ki | = | 1.09 | uM | -5.962574 | MOAD | Ki=1.09uM | A0A059ZPP5,A0A059ZPP5 | Carnitine monooxygenase oxygenase subunit,Carnitine monooxygenase oxygenase subunit | COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1 | 387.443 | 3.322 | 81.93 | 7 | 29 | 1 | 6 | 0.492074 |
6zgp | 2.01 | 2,020 | QKQ | J | 403 | ki | = | 1.09 | uM | -5.962574 | MOAD | Ki=1.09uM | A0A059ZPP5,A0A059ZPP5 | Carnitine monooxygenase oxygenase subunit,Carnitine monooxygenase oxygenase subunit | COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1 | 387.443 | 3.322 | 81.93 | 7 | 29 | 1 | 6 | 0.492074 |
6zgp | 2.01 | 2,020 | QKQ | K | 403 | ki | = | 1.09 | uM | -5.962574 | MOAD | Ki=1.09uM | A0A059ZPP5,A0A059ZPP5 | Carnitine monooxygenase oxygenase subunit,Carnitine monooxygenase oxygenase subunit | COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1 | 387.443 | 3.322 | 81.93 | 7 | 29 | 1 | 6 | 0.492074 |
6zgp | 2.01 | 2,020 | QKQ | L | 403 | ki | = | 1.09 | uM | -5.962574 | MOAD | Ki=1.09uM | A0A059ZPP5,A0A059ZPP5 | Carnitine monooxygenase oxygenase subunit,Carnitine monooxygenase oxygenase subunit | COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1 | 387.443 | 3.322 | 81.93 | 7 | 29 | 1 | 6 | 0.492074 |
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