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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6uf0 | 1.96 | 2,019 | Q5Y | B | 701 | ic50 | = | 230 | nM | -6.638272 | MOAD | ic50=230.0nM | Q14145 | Kelch-like ECH-associated protein 1 | COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)[O-])S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 | 555.61 | 2.603 | 142.14 | 10 | 38 | 1 | 8 | 0.314723 |
6ufb | 1.67 | 2,020 | Q64 | A | 304 | ki | = | 4.4 | nM | -8.356547 | MOAD | Ki=4.4nM | P00918 | Carbonic anhydrase 2 | CC(=O)/C(=C/c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | 344.392 | 1.9451 | 106.33 | 5 | 24 | 2 | 4 | 0.490939 |
6ufc | 1.325 | 2,020 | Q6A | A | 302 | ki | = | 0.45 | nM | -9.346787 | MOAD | Ki=0.45nM | P00918 | Carbonic anhydrase 2 | COc1ccc(/C=C(/C(C)=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | 374.418 | 1.9537 | 115.56 | 6 | 26 | 2 | 5 | 0.455452 |
6ufd | 1.48 | 2,020 | Q6D | A | 305 | ki | = | 2.9 | nM | -8.537602 | MOAD | Ki=2.9nM | P00918 | Carbonic anhydrase 2 | CC(=O)/C(=C/c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | 350.421 | 2.0066 | 106.33 | 5 | 23 | 2 | 5 | 0.488499 |
6ufx | 2.015 | 2,020 | Q6S | A | 401 | ki | = | 0.049 | nM | -10.309804 | MOAD | Ki=0.049nM | P61964 | WD repeat-containing protein 5 | COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)cc(OC)c1 | 488.563 | 4.41609 | 81.27 | 8 | 36 | 2 | 6 | 0.385427 |
6ugl | 2.03 | 2,020 | QOS | A | 301 | kd | = | 2.3 | uM | -5.638272 | MOAD | Kd=2.3uM | A0A0F0AZW0 | Helix-turn-helix transcriptional regulator | Cc1c[nH]c(=O)c(C)n1 | 124.143 | 0.38674 | 45.75 | 0 | 9 | 1 | 2 | 0.543309 |
6ugl | 2.03 | 2,020 | QOS | B | 301 | kd | = | 2.3 | uM | -5.638272 | MOAD | Kd=2.3uM | A0A0F0AZW0 | Helix-turn-helix transcriptional regulator | Cc1c[nH]c(=O)c(C)n1 | 124.143 | 0.38674 | 45.75 | 0 | 9 | 1 | 2 | 0.543309 |
6ugn | 1.406 | 2,019 | Q77 | A | 303 | ki | = | 763.5 | nM | -6.117191 | MOAD | Ki=763.5nM | P00918 | Carbonic anhydrase 2 | Cc1cc(C)c2c(c1)S(=O)(=O)NC(=O)N2 | 226.257 | 1.12724 | 75.27 | 0 | 15 | 2 | 3 | 0.695855 |
6ugn | 1.406 | 2,019 | Q77 | A | 302 | ki | = | 763.5 | nM | -6.117191 | MOAD | Ki=763.5nM | P00918 | Carbonic anhydrase 2 | Cc1cc(C)c2c(c1)S(=O)(=O)NC(=O)N2 | 226.257 | 1.12724 | 75.27 | 0 | 15 | 2 | 3 | 0.695855 |
6ugo | 1.457 | 2,019 | Q77 | A | 303 | ki | = | 764 | nM | -6.116907 | BindingDB | Ki=764nM | P00918 | Carbonic anhydrase IX-mimic | Cc1cc(C)c2c(c1)S(=O)(=O)NC(=O)N2 | 226.257 | 1.12724 | 75.27 | 0 | 15 | 2 | 3 | 0.695855 |
6ugo | 1.457 | 2,019 | Q77 | A | 304 | ki | = | 764 | nM | -6.116907 | BindingDB | Ki=764nM | P00918 | Carbonic anhydrase IX-mimic | Cc1cc(C)c2c(c1)S(=O)(=O)NC(=O)N2 | 226.257 | 1.12724 | 75.27 | 0 | 15 | 2 | 3 | 0.695855 |
6ugo | 1.457 | 2,019 | Q77 | A | 302 | ki | = | 764 | nM | -6.116907 | BindingDB | Ki=764nM | P00918 | Carbonic anhydrase IX-mimic | Cc1cc(C)c2c(c1)S(=O)(=O)NC(=O)N2 | 226.257 | 1.12724 | 75.27 | 0 | 15 | 2 | 3 | 0.695855 |
6ugp | 1.306 | 2,019 | Q7A | A | 302 | ki | = | 685.5 | nM | -6.163993 | MOAD | Ki=685.5nM | P00918 | Carbonic anhydrase 2 | O=C1Nc2c(Cl)cccc2S(=O)(=O)N1 | 232.648 | 1.1638 | 75.27 | 0 | 14 | 2 | 3 | 0.704995 |
6ugp | 1.306 | 2,019 | Q7A | A | 303 | ki | = | 685.5 | nM | -6.163993 | MOAD | Ki=685.5nM | P00918 | Carbonic anhydrase 2 | O=C1Nc2c(Cl)cccc2S(=O)(=O)N1 | 232.648 | 1.1638 | 75.27 | 0 | 14 | 2 | 3 | 0.704995 |
6ugq | 1.305 | 2,019 | Q7A | A | 302 | ki | = | 686 | nM | -6.163676 | BindingDB | Ki=686nM | P00918 | Carbonic anhydrase IX-mimic | O=C1Nc2c(Cl)cccc2S(=O)(=O)N1 | 232.648 | 1.1638 | 75.27 | 0 | 14 | 2 | 3 | 0.704995 |
6ugq | 1.305 | 2,019 | Q7A | A | 303 | ki | = | 686 | nM | -6.163676 | BindingDB | Ki=686nM | P00918 | Carbonic anhydrase IX-mimic | O=C1Nc2c(Cl)cccc2S(=O)(=O)N1 | 232.648 | 1.1638 | 75.27 | 0 | 14 | 2 | 3 | 0.704995 |
6ugr | 1.307 | 2,019 | Q71 | A | 302 | ki | = | 533.6 | nM | -6.272784 | MOAD | Ki=533.6nM | P00918 | Carbonic anhydrase 2 | O=C1Nc2ccc(F)cc2S(=O)(=O)N1 | 216.193 | 0.6495 | 75.27 | 0 | 14 | 2 | 3 | 0.668132 |
6ugz | 1.306 | 2,019 | Q71 | A | 302 | ki | = | 534 | nM | -6.272459 | BindingDB | Ki=534nM | P00918 | Carbonic anhydrase IX-mimic | O=C1Nc2ccc(F)cc2S(=O)(=O)N1 | 216.193 | 0.6495 | 75.27 | 0 | 14 | 2 | 3 | 0.668132 |
6uh0 | 1.306 | 2,019 | PX7 | A | 302 | ki | = | 853.1 | nM | -6.069 | MOAD | Ki=853.1nM | P00918 | Carbonic anhydrase 2 | CN1C(=O)NS(=O)(=O)c2ccccc21 | 212.23 | 0.5347 | 66.48 | 0 | 14 | 1 | 3 | 0.681948 |
6uif | 1.603 | 2,020 | Q8P | A | 401 | kd | = | 0.17 | uM | -6.769551 | MOAD | Kd=0.17uM | P61964,P61964 | WD repeat domain 5,WD repeat domain 5 | CNC(=O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1 | 477.768 | 3.2801 | 113.32 | 5 | 27 | 3 | 6 | 0.61147 |
6uif | 1.603 | 2,020 | Q8P | B | 401 | kd | = | 0.17 | uM | -6.769551 | MOAD | Kd=0.17uM | P61964 | WD repeat domain 5 | CNC(=O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1 | 477.768 | 3.2801 | 113.32 | 5 | 27 | 3 | 6 | 0.61147 |
6uik | 1.6 | 2,020 | Q8M | A | 401 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P61964,P61964 | WD repeat domanin 5,WD repeat domanin 5 | O=S(=O)(Nc1cn(C2CCCC2)cn1)c1cc(Br)cc(Cl)c1O | 420.716 | 3.9205 | 84.22 | 4 | 23 | 2 | 5 | 0.784925 |
6uik | 1.6 | 2,020 | Q8M | B | 401 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P61964 | WD repeat domanin 5 | O=S(=O)(Nc1cn(C2CCCC2)cn1)c1cc(Br)cc(Cl)c1O | 420.716 | 3.9205 | 84.22 | 4 | 23 | 2 | 5 | 0.784925 |
6uip | 3.7 | 2,020 | Q8J | A | 501 | ic50 | = | 6.2 | nM | -8.207608 | BindingDB | IC50=6.2nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | CC[NH+]1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)CC1 | 435.552 | 2.2021 | 76.72 | 4 | 32 | 2 | 5 | 0.658854 |
6uip | 3.7 | 2,020 | Q8J | B | 501 | ic50 | = | 6.2 | nM | -8.207608 | BindingDB | IC50=6.2nM | Q13627,Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A | CC[NH+]1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)CC1 | 435.552 | 2.2021 | 76.72 | 4 | 32 | 2 | 5 | 0.658854 |
6uip | 3.7 | 2,020 | Q8J | C | 501 | ic50 | = | 6.2 | nM | -8.207608 | BindingDB | IC50=6.2nM | Q13627,Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A | CC[NH+]1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)CC1 | 435.552 | 2.2021 | 76.72 | 4 | 32 | 2 | 5 | 0.658854 |
6uj4 | 1.53 | 2,020 | Q8S | A | 401 | kd | = | 0.17 | uM | -6.769551 | MOAD | Kd=0.17uM | P61964,P61964 | WD repeat domain 5,WD repeat domain 5 | Cc1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1 | 434.743 | 4.22892 | 84.22 | 4 | 24 | 2 | 5 | 0.754017 |
6uj4 | 1.53 | 2,020 | Q8S | B | 401 | kd | = | 0.17 | uM | -6.769551 | MOAD | Kd=0.17uM | P61964 | WD repeat domain 5 | Cc1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1 | 434.743 | 4.22892 | 84.22 | 4 | 24 | 2 | 5 | 0.754017 |
6ujg | 3.0 | 2,020 | Q9A | C | 601 | ic50 | = | 7,700 | nM | -5.113509 | BindingDB | IC50=7700nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | CC(=O)Nc1nnc(N[C@H]2CCN(c3nnc(NC(C)=O)s3)C2)s1 | 368.448 | 0.9972 | 125.03 | 5 | 24 | 3 | 10 | 0.713592 |
6ujg | 3.0 | 2,020 | Q9A | D | 601 | ic50 | = | 7,700 | nM | -5.113509 | BindingDB | IC50=7700nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | CC(=O)Nc1nnc(N[C@H]2CCN(c3nnc(NC(C)=O)s3)C2)s1 | 368.448 | 0.9972 | 125.03 | 5 | 24 | 3 | 10 | 0.713592 |
6ujg | 3.0 | 2,020 | Q9A | E | 601 | ic50 | = | 7,700 | nM | -5.113509 | BindingDB | IC50=7700nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | CC(=O)Nc1nnc(N[C@H]2CCN(c3nnc(NC(C)=O)s3)C2)s1 | 368.448 | 0.9972 | 125.03 | 5 | 24 | 3 | 10 | 0.713592 |
6ujg | 3.0 | 2,020 | Q9A | F | 601 | ic50 | = | 7,700 | nM | -5.113509 | BindingDB | IC50=7700nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | CC(=O)Nc1nnc(N[C@H]2CCN(c3nnc(NC(C)=O)s3)C2)s1 | 368.448 | 0.9972 | 125.03 | 5 | 24 | 3 | 10 | 0.713592 |
6ujm | 2.5 | 2,020 | Q94 | B | 601 | ic50 | = | 720 | nM | -6.142668 | BindingDB | IC50=720nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | CC(=O)Nc1nnc(N[C@@H]2CCN(c3nnc(NC(C)=O)s3)C2)s1 | 368.448 | 0.9972 | 125.03 | 5 | 24 | 3 | 10 | 0.713592 |
6ujm | 2.5 | 2,020 | Q94 | D | 601 | ic50 | = | 720 | nM | -6.142668 | BindingDB | IC50=720nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | CC(=O)Nc1nnc(N[C@@H]2CCN(c3nnc(NC(C)=O)s3)C2)s1 | 368.448 | 0.9972 | 125.03 | 5 | 24 | 3 | 10 | 0.713592 |
6ukb | 3.0 | 2,020 | Q9V | A | 601 | ic50 | = | 1,005 | nM | -5.997834 | BindingDB | IC50=1005nM | O94925 | Glutaminase kidney isoform, mitochondrial | CC(=O)Nc1nnc(OC2CCN(c3nnc(NC(C)=O)s3)CC2)s1 | 383.459 | 1.3542 | 122.23 | 5 | 25 | 2 | 10 | 0.793315 |
6ukb | 3.0 | 2,020 | Q9V | B | 601 | ic50 | = | 1,005 | nM | -5.997834 | BindingDB | IC50=1005nM | O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | CC(=O)Nc1nnc(OC2CCN(c3nnc(NC(C)=O)s3)CC2)s1 | 383.459 | 1.3542 | 122.23 | 5 | 25 | 2 | 10 | 0.793315 |
6uku | 1.68 | 2,020 | QAV | A | 401 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | null | null | COc1cc2sc(C(=O)CCC(=O)[O-])cc2cc1CCCc1cc2cc(C(=O)CCC(=O)[O-])sc2cc1OC | 566.653 | 3.7341 | 132.86 | 14 | 39 | 0 | 10 | 0.210935 |
6ukv | 1.83 | 2,020 | QB1 | A | 401 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | null | null | COc1cc2sc(C(=O)CCC(=O)[O-])cc2cc1OCCCOc1cc2sc(C(=O)CCC(=O)[O-])cc2cc1OC | 598.651 | 3.4067 | 151.32 | 16 | 41 | 0 | 12 | 0.138588 |
6ukv | 1.83 | 2,020 | QB1 | B | 401 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | null | null | COc1cc2sc(C(=O)CCC(=O)[O-])cc2cc1OCCCOc1cc2sc(C(=O)CCC(=O)[O-])cc2cc1OC | 598.651 | 3.4067 | 151.32 | 16 | 41 | 0 | 12 | 0.138588 |
6ukx | 1.93 | 2,020 | QBA | A | 401 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | null | null | COc1cc2cc(C(=O)CCC(=O)[O-])sc2cc1OCCCOc1cc2sc(C(=O)CCC(=O)[O-])cc2cc1OC | 598.651 | 3.4067 | 151.32 | 16 | 41 | 0 | 12 | 0.138588 |
6uky | 1.95 | 2,020 | QBD | A | 401 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | null | null | COc1cc(CCCc2cc3sc(C(=O)CCC(=O)[O-])cc3cc2OC)c2cc(C(=O)CCC(=O)[O-])sc2c1 | 566.653 | 3.7341 | 132.86 | 14 | 39 | 0 | 10 | 0.210935 |
6ukz | 1.52 | 2,020 | QBG | A | 401 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | null | null | COc1cc2sc(C(=O)CCC(=O)[O-])cc2cc1OCCOc1c(OC)cc2sc(C(=O)CCC(=O)[O-])cc2c1F | 602.614 | 3.1557 | 151.32 | 15 | 41 | 0 | 12 | 0.146573 |
6ul0 | 1.76 | 2,020 | QBJ | A | 401 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | null | null | COc1cc2sc(C(=O)CCC(=O)[O-])cc2cc1/C=C\COc1cc2cc(C(=O)CCC(=O)[O-])sc2cc1OC | 580.636 | 3.651 | 142.09 | 14 | 40 | 0 | 11 | 0.204289 |
6ul5 | 2.23 | 2,020 | QAG | A | 601 | ic50 | = | 36.2 | nM | -7.441291 | MOAD | ic50=36.2nM | P03366,P03366 | Reverse transcriptase p66,Reverse transcriptase p51 | Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2ccsc12 | 441.491 | 6.3916 | 94.62 | 5 | 32 | 1 | 7 | 0.360571 |
6ul8 | 2.68 | 2,019 | Q9J | A | 401 | ic50 | = | 50 | nM | -7.30103 | BindingDB | IC50=50nM | O43353 | Receptor-interacting serine/threonine-protein kinase 2 | NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@H]1C[C@H](C[C@@H]1O)C2 | 355.423 | 1.8237 | 106.06 | 2 | 25 | 3 | 7 | 0.650117 |
6ul8 | 2.68 | 2,019 | Q9J | B | 402 | ic50 | = | 50 | nM | -7.30103 | BindingDB | IC50=50nM | O43353 | Receptor-interacting serine/threonine-protein kinase 2 | NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@H]1C[C@H](C[C@@H]1O)C2 | 355.423 | 1.8237 | 106.06 | 2 | 25 | 3 | 7 | 0.650117 |
6ul9 | 2.5 | 2,020 | Q9M | B | 601 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(OC2CN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1 | 507.601 | 3.0196 | 122.23 | 9 | 35 | 2 | 10 | 0.354546 |
6ul9 | 2.5 | 2,020 | Q9M | D | 601 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(OC2CN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1 | 507.601 | 3.0196 | 122.23 | 9 | 35 | 2 | 10 | 0.354546 |
6ulb | 1.75 | 2,020 | QA1 | A | 302 | kd | = | 6.3 | nM | -8.200659 | BindingDB | Kd=6.3nM | P04278 | Sex hormone-binding globulin | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C | 337.463 | 4.221 | 46.26 | 0 | 25 | 1 | 3 | 0.721043 |
6ulj | 2.69 | 2,020 | QAA | B | 601 | ic50 | = | 98 | nM | -7.008774 | BindingDB | IC50=98nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1ccc(OC2CCN(c3ccc(NC(=O)Cc4ccccc4)nn3)CC2)nn1 | 523.597 | 3.6768 | 122.23 | 9 | 39 | 2 | 8 | 0.340771 |
6ulj | 2.69 | 2,020 | QAA | C | 601 | ic50 | = | 98 | nM | -7.008774 | BindingDB | IC50=98nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1ccc(OC2CCN(c3ccc(NC(=O)Cc4ccccc4)nn3)CC2)nn1 | 523.597 | 3.6768 | 122.23 | 9 | 39 | 2 | 8 | 0.340771 |
6um8 | 2.33 | 2,020 | QCG | A | 305 | ki | = | 0.17 | uM | -6.769551 | MOAD | Ki=0.17uM | P12497,P12497 | Integrase,Integrase | Cc1nc2cc(-c3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)[O-] | 502.566 | 4.75034 | 88.78 | 5 | 37 | 0 | 7 | 0.391372 |
6um8 | 2.33 | 2,020 | QCG | B | 303 | ki | = | 0.17 | uM | -6.769551 | MOAD | Ki=0.17uM | P12497,P12497 | Integrase,Integrase | Cc1nc2cc(-c3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)[O-] | 502.566 | 4.75034 | 88.78 | 5 | 37 | 0 | 7 | 0.391372 |
6umc | 2.75 | 2,020 | U27 | A | 601 | ic50 | = | 36 | nM | -7.443697 | BindingDB | IC50=36nM | O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(O[C@@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1 | 521.628 | 3.4097 | 122.23 | 9 | 36 | 2 | 10 | 0.343653 |
6umc | 2.75 | 2,020 | U27 | D | 601 | ic50 | = | 36 | nM | -7.443697 | BindingDB | IC50=36nM | O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(O[C@@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1 | 521.628 | 3.4097 | 122.23 | 9 | 36 | 2 | 10 | 0.343653 |
6umf | 2.68 | 2,020 | QAM | B | 601 | ic50 | = | 207 | nM | -6.68403 | BindingDB | IC50=207nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | Nc1nnc(N2CCC(Oc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1 | 417.52 | 2.2008 | 119.15 | 6 | 28 | 2 | 10 | 0.626415 |
6umf | 2.68 | 2,020 | QAM | C | 601 | ic50 | = | 207 | nM | -6.68403 | BindingDB | IC50=207nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | Nc1nnc(N2CCC(Oc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1 | 417.52 | 2.2008 | 119.15 | 6 | 28 | 2 | 10 | 0.626415 |
6uml | 3.58 | 2,020 | Y70 | C | 502 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | Q96SW2,Q9UJQ4 | Protein cereblon,Sal-like protein 4 | Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O | 273.248 | -0.33 | 109.57 | 1 | 20 | 2 | 5 | 0.537539 |
6unj | 2.6 | 2,020 | QDY | A | 602 | ic50 | = | 356 | nM | -6.44855 | BindingDB | IC50=356nM | P08684 | Cytochrome P450 3A4 | CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1cccc2ccccc12 | 569.771 | 6.374 | 80.32 | 12 | 41 | 2 | 5 | 0.20716 |
6unj | 2.6 | 2,020 | QDY | B | 602 | ic50 | = | 356 | nM | -6.44855 | BindingDB | IC50=356nM | P08684 | Cytochrome P450 3A4 | CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1cccc2ccccc12 | 569.771 | 6.374 | 80.32 | 12 | 41 | 2 | 5 | 0.20716 |
6uns | 2.3 | 2,021 | LDN | A | 501 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | Q04771 | Activin receptor type-1 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
6uns | 2.3 | 2,021 | LDN | B | 501 | ic50 | = | 17 | nM | -7.769551 | BindingDB | IC50=17nM | Q04771 | Activin receptor type-1 | c1ccc2c(-c3cnn4cc(-c5ccc(N6CC[NH2+]CC6)cc5)cnc34)ccnc2c1 | 407.501 | 2.9949 | 62.93 | 3 | 31 | 1 | 5 | 0.499475 |
6uo8 | NMR | 2,020 | QD7 | A | 1001 | ec50 | = | 200 | nM | -6.69897 | BindingDB | EC50=200nM | Q9UBS5 | Gamma-aminobutyric acid type B receptor subunit 1 | C[P@](=O)([O-])CCC[NH3+] | 137.119 | -1.1134 | 67.77 | 3 | 8 | 1 | 2 | 0.500784 |
6uo8 | NMR | 2,020 | QDA | A | 1009 | ec50 | = | 741 | nM | -6.130182 | BindingDB | EC50=741nM | Q9UBS5,O75899 | Gamma-aminobutyric acid type B receptor subunit 1,Gamma-aminobutyric acid type B receptor subunit 2 | CSc1nc(NC2CCCC2)c([N+](=O)[O-])c(NC2CCCC2)n1 | 337.449 | 3.8157 | 92.98 | 6 | 23 | 2 | 7 | 0.352634 |
6uo9 | NMR | 2,020 | QD7 | A | 1001 | ec50 | = | 200 | nM | -6.69897 | BindingDB | EC50=200nM | Q9UBS5 | Gamma-aminobutyric acid type B receptor subunit 1 | C[P@](=O)([O-])CCC[NH3+] | 137.119 | -1.1134 | 67.77 | 3 | 8 | 1 | 2 | 0.500784 |
6uoi | 1.953 | 2,019 | MLA | A | 602 | ic50 | = | 5.6 | mM | -2.251812 | MOAD | ic50=5.6mM | E9AE57,E9AE57 | Fumarate hydratase 2,Fumarate hydratase 2 | O=C([O-])CC(=O)[O-] | 102.045 | -3.1237 | 80.26 | 2 | 7 | 0 | 4 | 0.345207 |
6uoi | 1.953 | 2,019 | MLA | A | 601 | ic50 | = | 5.6 | mM | -2.251812 | MOAD | ic50=5.6mM | E9AE57,E9AE57 | Fumarate hydratase 2,Fumarate hydratase 2 | O=C([O-])CC(=O)[O-] | 102.045 | -3.1237 | 80.26 | 2 | 7 | 0 | 4 | 0.345207 |
6uoi | 1.953 | 2,019 | MLA | A | 603 | ic50 | = | 5.6 | mM | -2.251812 | MOAD | ic50=5.6mM | E9AE57 | Fumarate hydratase 2 | O=C([O-])CC(=O)[O-] | 102.045 | -3.1237 | 80.26 | 2 | 7 | 0 | 4 | 0.345207 |
6uoi | 1.953 | 2,019 | MLA | B | 602 | ic50 | = | 5.6 | mM | -2.251812 | MOAD | ic50=5.6mM | E9AE57,E9AE57 | Fumarate hydratase 2,Fumarate hydratase 2 | O=C([O-])CC(=O)[O-] | 102.045 | -3.1237 | 80.26 | 2 | 7 | 0 | 4 | 0.345207 |
6uoi | 1.953 | 2,019 | MLA | B | 601 | ic50 | = | 5.6 | mM | -2.251812 | MOAD | ic50=5.6mM | E9AE57,E9AE57 | Fumarate hydratase 2,Fumarate hydratase 2 | O=C([O-])CC(=O)[O-] | 102.045 | -3.1237 | 80.26 | 2 | 7 | 0 | 4 | 0.345207 |
6uoi | 1.953 | 2,019 | MLA | B | 603 | ic50 | = | 5.6 | mM | -2.251812 | MOAD | ic50=5.6mM | E9AE57 | Fumarate hydratase 2 | O=C([O-])CC(=O)[O-] | 102.045 | -3.1237 | 80.26 | 2 | 7 | 0 | 4 | 0.345207 |
6uoj | 2.35 | 2,019 | SIN | A | 602 | ic50 | = | 33.7 | mM | -1.47237 | MOAD | ic50=33.7mM | E9AE57,E9AE57 | Fumarate hydratase 2,Fumarate hydratase 2 | O=C([O-])CCC(=O)[O-] | 116.072 | -2.7336 | 80.26 | 3 | 8 | 0 | 4 | 0.40049 |
6uoj | 2.35 | 2,019 | SIN | B | 602 | ic50 | = | 33.7 | mM | -1.47237 | MOAD | ic50=33.7mM | E9AE57,E9AE57 | Fumarate hydratase 2,Fumarate hydratase 2 | O=C([O-])CCC(=O)[O-] | 116.072 | -2.7336 | 80.26 | 3 | 8 | 0 | 4 | 0.40049 |
6uoz | 1.532 | 2,020 | QF1 | A | 401 | kd | = | 100 | nM | -7 | BindingDB | Kd=100nM | P61964,P61964 | WD repeat domain 5,WD repeat domain 5 | CS(=O)(=O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1 | 498.808 | 3.324 | 118.36 | 5 | 27 | 2 | 7 | 0.652652 |
6uoz | 1.532 | 2,020 | QF1 | B | 401 | kd | = | 100 | nM | -7 | BindingDB | Kd=100nM | P61964 | WD repeat domain 5 | CS(=O)(=O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1 | 498.808 | 3.324 | 118.36 | 5 | 27 | 2 | 7 | 0.652652 |
6upe | 2.244 | 2,020 | OGS | A | 302 | ki | = | 56 | uM | -4.251812 | MOAD | Ki=56.0uM | E1WGG9 | Trehalose-phosphate phosphatase | CCCCCCCCc1ccc(O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1 | 447.526 | 1.2528 | 145.58 | 12 | 30 | 3 | 9 | 0.244702 |
6upe | 2.244 | 2,020 | OGS | B | 302 | ki | = | 56 | uM | -4.251812 | MOAD | Ki=56.0uM | E1WGG9 | Trehalose-phosphate phosphatase | CCCCCCCCc1ccc(O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1 | 447.526 | 1.2528 | 145.58 | 12 | 30 | 3 | 9 | 0.244702 |
6upg | 1.393 | 2,020 | KEQ | A | 402 | kd | = | 10,400 | nM | -4.982967 | BindingDB | Kd=10400nM | P9WPP7 | Mycocyclosin synthase | COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1 | 340.379 | 1.1692 | 87.66 | 5 | 25 | 3 | 4 | 0.762397 |
6upj | 2.34 | 1,997 | NIU | A | 100 | ki | = | 480 | nM | -6.318759 | MOAD | Ki=480.0nM | P04584,P04584 | HIV-2 PROTEASE,HIV-2 PROTEASE | CC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCC2 | 298.382 | 4.1562 | 50.44 | 3 | 22 | 1 | 3 | 0.865745 |
6uqd | 2.02 | 2,020 | QF4 | A | 501 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | P0C0J0,P0C0J0 | Streptopain,Streptopain | N#C[C@H](Cc1cccc(N=[S@@](=O)(F)N2CCC(C(N)=O)CC2)c1)NC(=O)OCc1ccccc1 | 487.557 | 3.14398 | 137.88 | 8 | 34 | 2 | 6 | 0.551065 |
6uqd | 2.02 | 2,020 | QF4 | B | 501 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | P0C0J0,P0C0J0 | Streptopain,Streptopain | N#C[C@H](Cc1cccc(N=[S@@](=O)(F)N2CCC(C(N)=O)CC2)c1)NC(=O)OCc1ccccc1 | 487.557 | 3.14398 | 137.88 | 8 | 34 | 2 | 6 | 0.551065 |
6ur8 | NMR | 2,020 | QMR | A | 702 | ki | = | 0.48 | nM | -9.318759 | BindingDB | Ki=0.480nM | P17787 | Neuronal acetylcholine receptor subunit beta-2 | c1cnc2cc3c(cc2n1)[C@@H]1C[NH2+]C[C@H]3C1 | 212.276 | 0.7777 | 42.39 | 0 | 16 | 1 | 2 | 0.700858 |
6urc | 2.2 | 2,019 | QFV | A | 1001 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | O75460,O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1,Serine/threonine-protein kinase/endoribonuclease IRE1 | Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCC[NH2+]C2)n1 | 602.14 | 5.38442 | 122.71 | 8 | 42 | 3 | 7 | 0.218031 |
6urc | 2.2 | 2,019 | QFV | B | 1001 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | O75460,O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1,Serine/threonine-protein kinase/endoribonuclease IRE1 | Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCC[NH2+]C2)n1 | 602.14 | 5.38442 | 122.71 | 8 | 42 | 3 | 7 | 0.218031 |
6urw | 2.4 | 2,020 | R7T | A | 324 | ic50 | = | 32 | uM | -4.49485 | MOAD | ic50=32.0uM | P02879 | Ricin | O=C([O-])c1ccc(Cc2cccs2)cc1 | 217.269 | 1.7024 | 40.13 | 3 | 15 | 0 | 3 | 0.784728 |
6urx | 1.99 | 2,020 | JMG | A | 316 | ic50 | = | 181 | uM | -3.742321 | MOAD | ic50=181.0uM | P02879 | Ricin | O=C([O-])c1ccc(-c2ccccc2)s1 | 203.242 | 1.7786 | 40.13 | 2 | 14 | 0 | 3 | 0.745983 |
6ury | 1.54 | 2,020 | R6T | A | 301 | ic50 | = | 400 | uM | -3.39794 | MOAD | ic50=400.0uM | P02879,P02879 | Ricin,Ricin | NC(=O)c1cccc2c1-c1ccccc1C2=O | 223.231 | 1.9969 | 60.16 | 1 | 17 | 1 | 2 | 0.685433 |
6us2 | 1.80012657096 | 2,020 | S3O | A | 201 | ki | = | 5.2 | pM | -11.283997 | MOAD | Ki=5.2pM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | CC(=O)Nc1cc2c(c(-c3cccc(C)c3C)n1)CCCN2 | 295.386 | 3.68194 | 54.02 | 2 | 22 | 2 | 3 | 0.888276 |
6us3 | 1.47028917623 | 2,020 | 8JF | A | 201 | ic50 | = | 81 | nM | -7.091515 | MOAD | ic50=81.0nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | CC(=O)Nc1cc2ncccc2c(-c2cccc(C)c2C)n1 | 291.354 | 3.87204 | 54.88 | 2 | 22 | 1 | 3 | 0.779407 |
6us4 | 1.95032907402 | 2,020 | GN6 | A | 201 | ic50 | = | 13 | nM | -7.886057 | MOAD | ic50=13.0nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc2cccc(-c3cccc(Cl)c3Cl)n2n1 | 279.13 | 3.2853 | 56.21 | 1 | 18 | 1 | 4 | 0.743243 |
6usc | 1.59 | 2,020 | KO2 | A | 404 | ic50 | = | 0.7 | mM | -3.154902 | MOAD | ic50=0.7mM | Q8WWA0 | Intelectin-1 | C=CCO[C@@]1(C(=O)[O-])O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O | 293.248 | -4.5301 | 159.74 | 6 | 20 | 5 | 9 | 0.303801 |
6usc | 1.59 | 2,020 | KO2 | B | 404 | ic50 | = | 0.7 | mM | -3.154902 | MOAD | ic50=0.7mM | Q8WWA0,Q8WWA0 | Intelectin-1,Intelectin-1 | C=CCO[C@@]1(C(=O)[O-])O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O | 293.248 | -4.5301 | 159.74 | 6 | 20 | 5 | 9 | 0.303801 |
6usf | NMR | 2,020 | QMR | D | 502 | ki | = | 0.48 | nM | -9.318759 | BindingDB | Ki=0.480nM | P17787 | Neuronal acetylcholine receptor subunit beta-2 | c1cnc2cc3c(cc2n1)[C@@H]1C[NH2+]C[C@H]3C1 | 212.276 | 0.7777 | 42.39 | 0 | 16 | 1 | 2 | 0.700858 |
6usn | 2.773 | 2,019 | QGV | A | 310 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM | P35270 | Sepiapterin reductase | Cc1nn(-c2ccccn2)c2ncc(C(=O)c3ccccc3O)cc12 | 330.347 | 3.06052 | 80.9 | 3 | 25 | 1 | 6 | 0.583939 |
6usn | 2.773 | 2,019 | QGV | B | 308 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM | P35270 | Sepiapterin reductase | Cc1nn(-c2ccccn2)c2ncc(C(=O)c3ccccc3O)cc12 | 330.347 | 3.06052 | 80.9 | 3 | 25 | 1 | 6 | 0.583939 |
6usn | 2.773 | 2,019 | QGV | C | 307 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM | P35270 | Sepiapterin reductase | Cc1nn(-c2ccccn2)c2ncc(C(=O)c3ccccc3O)cc12 | 330.347 | 3.06052 | 80.9 | 3 | 25 | 1 | 6 | 0.583939 |
6usn | 2.773 | 2,019 | QGV | D | 309 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM | P35270,P35270 | Sepiapterin reductase,Sepiapterin reductase | Cc1nn(-c2ccccn2)c2ncc(C(=O)c3ccccc3O)cc12 | 330.347 | 3.06052 | 80.9 | 3 | 25 | 1 | 6 | 0.583939 |
6usu | 2.092 | 2,020 | QGM | A | 301 | ki | = | 6.3 | nM | -8.200659 | BindingDB | Ki=6.3nM | P35439 | Glutamate receptor ionotropic, NMDA 1 | O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)[O-])Nc2cc(Cl)cc(Cl)c21 | 379.223 | 2.7903 | 93.29 | 3 | 25 | 3 | 4 | 0.764716 |
6usy | 1.26 | 2,020 | QGS | A | 301 | ki | = | 0.0004 | uM | -9.39794 | MOAD | Ki=0.0004uM | P03951 | Coagulation factor XIa light chain | CC(C)c1cc(-c2ccc3c(c2)[C@H]([NH3+])CO3)cc([C@H](O)Cn2ccc3cccc(C(=O)[O-])c32)c1 | 456.542 | 3.2042 | 102.16 | 6 | 34 | 2 | 5 | 0.465097 |
6uux | 1.5 | 2,020 | QHM | A | 302 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | G4VLE5 | Sulfotransferase | CC[NH+](CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 | 357.499 | 2.2436 | 53.77 | 7 | 25 | 3 | 4 | 0.568632 |
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