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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6r9x | 1.66 | 2,019 | JW2 | A | 301 | kd | = | 1.1 | mM | -2.958607 | MOAD | Kd=1.1mM | P30405 | Peptidyl-prolyl cis-trans isomerase F, mitochondrial | O=C(NCc1ccccn1)C(=O)NC1CCCC1 | 247.298 | 0.7566 | 71.09 | 3 | 18 | 2 | 3 | 0.774472 |
6ra5 | 2.9 | 2,020 | JWE | A | 401 | ic50 | = | 1,259 | nM | -5.899974 | BindingDB | IC50=1259nM | Q9UKE5,Q9UKE5 | TRAF2 and NCK-interacting protein kinase,TRAF2 and NCK-interacting protein kinase | Nc1ncc(Br)c2ccc(-c3ccnc(F)c3)nc12 | 319.137 | 3.1756 | 64.69 | 1 | 19 | 1 | 4 | 0.699794 |
6ra7 | 1.2 | 2,019 | JWK | A | 403 | ic50 | = | 126 | nM | -6.899629 | BindingDB | IC50=126nM | Q9UKE5 | TRAF2 and NCK-interacting protein kinase | CC(C)(O)c1cnc(N)c2nc(-c3ccnc(F)c3)ccc12 | 298.321 | 2.6405 | 84.92 | 2 | 22 | 2 | 5 | 0.710398 |
6rb1 | 1.5 | 2,020 | JWQ | A | 406 | ic50 | = | 1.37 | uM | -5.863279 | MOAD | ic50=1.37uM | P68400 | Casein kinase II subunit alpha | COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1O | 370.312 | 2.81678 | 108.13 | 4 | 25 | 2 | 7 | 0.632874 |
6rb5 | 1.977 | 2,020 | JWZ | A | 508 | ic50 | = | 3.5 | uM | -5.455932 | MOAD | ic50=3.5uM | Q389T8,Q389T8 | Trypanothione reductase,Trypanothione reductase | C[N@H+](CCCN1CN(c2ccccc2)[C@]2(CC[N@@H+](CC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)CC2)C1=O)CC1(O)CCN(C(N)=[NH2+])CC1 | 610.912 | -1.0219 | 107.51 | 10 | 44 | 5 | 3 | 0.172337 |
6rb5 | 1.977 | 2,020 | JWZ | A | 509 | ic50 | = | 3.5 | uM | -5.455932 | MOAD | ic50=3.5uM | Q389T8,Q389T8 | Trypanothione reductase,Trypanothione reductase | C[N@@H+](CCCN1CN(c2ccccc2)[C@]2(CC[N@@H+](CC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)CC2)C1=O)CC1(O)CCN(C(N)=[NH2+])CC1 | 610.912 | -1.0219 | 107.51 | 10 | 44 | 5 | 3 | 0.172337 |
6rb5 | 1.977 | 2,020 | JWZ | B | 507 | ic50 | = | 3.5 | uM | -5.455932 | MOAD | ic50=3.5uM | Q389T8,Q389T8 | Trypanothione reductase,Trypanothione reductase | C[N@@H+](CCCN1CN(c2ccccc2)[C@]2(CC[N@@H+](CC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)CC2)C1=O)CC1(O)CCN(C(N)=[NH2+])CC1 | 610.912 | -1.0219 | 107.51 | 10 | 44 | 5 | 3 | 0.172337 |
6rb5 | 1.977 | 2,020 | JWZ | B | 506 | ic50 | = | 3.5 | uM | -5.455932 | MOAD | ic50=3.5uM | Q389T8,Q389T8 | Trypanothione reductase,Trypanothione reductase | C[N@@H+](CCCN1CN(c2ccccc2)[C@]2(CC[N@@H+](CC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)CC2)C1=O)CC1(O)CCN(C(N)=[NH2+])CC1 | 610.912 | -1.0219 | 107.51 | 10 | 44 | 5 | 3 | 0.172337 |
6rb6 | 1.9 | 2,019 | JX2 | A | 1014 | ki | = | 501 | nM | -6.300162 | BindingDB | Ki=501nM | Q8WQX9 | Phosphodiesterase | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccco1 | 499.611 | 4.8076 | 84.14 | 5 | 37 | 1 | 5 | 0.363654 |
6rb6 | 1.9 | 2,019 | JX2 | B | 1012 | ki | = | 501 | nM | -6.300162 | BindingDB | Ki=501nM | Q8WQX9 | Phosphodiesterase | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccco1 | 499.611 | 4.8076 | 84.14 | 5 | 37 | 1 | 5 | 0.363654 |
6rbc | 1.77 | 2,020 | JX5 | A | 817 | ic50 | = | 3.97 | nM | -8.401209 | MOAD | ic50=3.97nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-] | 589.319 | -4.0163 | 219.72 | 14 | 34 | 4 | 9 | 0.12251 |
6rcb | 2.05 | 2,020 | JYZ | A | 401 | ic50 | = | 0.33 | uM | -6.481486 | MOAD | ic50=0.33uM | P68400 | Casein kinase II subunit alpha | COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2O)ccc1O | 310.309 | 2.65208 | 102.58 | 4 | 23 | 3 | 5 | 0.457498 |
6rcf | 1.1 | 2,020 | K0K | A | 201 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | Q8N8S7 | Protein enabled homolog | CC[C@@H]1C=C[C@H]2CCN(C(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc5ccccc5Cl)NC(C)=O)C(=O)N43)[C@@H]2C(=O)N1CC(=O)[O-] | 679.194 | 0.8218 | 150.47 | 8 | 48 | 1 | 7 | 0.400245 |
6rcj | 1.35 | 2,020 | K0H | A | 201 | kd | = | 0.47 | uM | -6.327902 | MOAD | Kd=0.47uM | Q8N8S7 | Protein enabled homolog | CC[C@@H]1C=C[C@H]2CCN(C(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc5ccccc5Cl)NC(C)=O)C(=O)N43)[C@@H]2C(=O)N1CC(=O)OC | 694.229 | 2.2449 | 136.64 | 8 | 49 | 1 | 7 | 0.325965 |
6rcm | 1.7 | 2,020 | K0N | A | 402 | ic50 | = | 0.36 | uM | -6.443697 | MOAD | ic50=0.36uM | P68400 | Casein kinase II subunit alpha | COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1O | 358.423 | 3.09548 | 108.13 | 4 | 25 | 2 | 7 | 0.642095 |
6rcy | 2.3 | 2,020 | K0T | A | 201 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | Q02790 | Peptidyl-prolyl cis-trans isomerase FKBP4 | CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])cccc12 | 679.844 | -0.7551 | 202.59 | 15 | 48 | 5 | 7 | 0.077799 |
6rd0 | 1.9 | 2,020 | K0Q | A | 306 | ki | = | 17.7 | uM | -4.752027 | MOAD | Ki=17.7uM | P39900 | Macrophage metalloelastase | O=C(Cn1cccc(O)c1=O)NCCc1c[nH]c2ccccc12 | 311.341 | 1.3941 | 87.12 | 5 | 23 | 3 | 4 | 0.665315 |
6rfe | 1.54 | 2,020 | K0Z | A | 403 | ic50 | = | 0.28 | uM | -6.552842 | MOAD | ic50=0.28uM | P68400 | Casein kinase II subunit alpha | COc1cc(/C=C(\C#N)C(=O)Nc2nnc(Br)s2)ccc1O | 381.211 | 2.56048 | 108.13 | 4 | 22 | 2 | 7 | 0.622608 |
6rff | 1.8 | 2,020 | K1B | A | 401 | ic50 | = | 0.37 | uM | -6.431798 | MOAD | ic50=0.37uM | P68400 | Casein kinase II subunit alpha | N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1nnc(Br)s1 | 396.182 | 2.46008 | 142.04 | 4 | 23 | 2 | 8 | 0.34982 |
6rfi | 2.31 | 2,019 | K1H | A | 502 | ic50 | = | 0.037 | uM | -7.431798 | MOAD | ic50=0.037uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | COC(=O)N1CC[NH+]([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1 | 395.487 | 1.19148 | 95.58 | 3 | 29 | 2 | 6 | 0.810671 |
6rfi | 2.31 | 2,019 | K1H | B | 502 | ic50 | = | 0.037 | uM | -7.431798 | MOAD | ic50=0.037uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | COC(=O)N1CC[NH+]([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1 | 395.487 | 1.19148 | 95.58 | 3 | 29 | 2 | 6 | 0.810671 |
6rfj | 2.61 | 2,019 | K1E | A | 501 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | COC(=O)N1CC[NH+]([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(CC#N)nc34)CC2)CC1 | 505.607 | 1.25798 | 138.32 | 6 | 37 | 3 | 10 | 0.451815 |
6rfj | 2.61 | 2,019 | K1E | B | 502 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | COC(=O)N1CC[NH+]([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(CC#N)nc34)CC2)CC1 | 505.607 | 1.25798 | 138.32 | 6 | 37 | 3 | 10 | 0.451815 |
6rfn | 2.29 | 2,019 | K3W | A | 1009 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | Q8WQX9 | Phosphodiesterase | COc1cccc(NC(=O)C#Cc2cc(C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)c1 | 471.557 | 4.2311 | 80.23 | 5 | 35 | 1 | 5 | 0.522821 |
6rfn | 2.29 | 2,019 | K3W | B | 1006 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | Q8WQX9 | Phosphodiesterase | COc1cccc(NC(=O)C#Cc2cc(C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)c1 | 471.557 | 4.2311 | 80.23 | 5 | 35 | 1 | 5 | 0.522821 |
6rfw | 2.183 | 2,019 | K1Q | A | 1007 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | Q8WQX9,Q8WQX9 | Phosphodiesterase,Phosphodiesterase | COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCc1ccccc1F | 487.575 | 4.0818 | 71 | 6 | 36 | 1 | 4 | 0.493121 |
6rfw | 2.183 | 2,019 | K1Q | B | 1007 | ki | = | 0.000001 | M | -6.102373 | MOAD | Ki=7.9e-07M | Q8WQX9 | Phosphodiesterase | COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCc1ccccc1F | 487.575 | 4.0818 | 71 | 6 | 36 | 1 | 4 | 0.493121 |
6rfz | 1.8 | 2,020 | BGC | A | 403 | kd | = | 3.56 | mM | -2.44855 | MOAD | Kd=3.56mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
6rg1 | 1.7 | 2,020 | RM4 | A | 407 | ic50 | = | 332 | mM | -0.478862 | MOAD | ic50=332.0mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
6rg2 | 1.12 | 2,020 | 3MG | A | 411 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | A | 401 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | A | 403 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | A | 407 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | A | 410 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | A | 404 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | ZB1 | A | 405 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | ZB1 | A | 409 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | A | 412 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | B | 405 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | B | 404 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | ZB1 | B | 401 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | B | 411 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | B | 402 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | B | 407 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | B | 412 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | ZB1 | B | 403 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | ZB1 | B | 406 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg2 | 1.12 | 2,020 | 3MG | B | 408 | kd | = | 11.2 | mM | -1.950782 | MOAD | Kd=11.2mM | Q7N8I8 | lectin PLL2 from Photorhabdus laumondii | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rg3 | 1.32 | 2,020 | K1W | A | 303 | ki | = | 8.1 | nM | -8.091515 | MOAD | Ki=8.1nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)N2CC[NH2+]C[C@H]2Cc2ccccc2)cc1 | 360.459 | -0.0355 | 97.08 | 4 | 25 | 2 | 3 | 0.800831 |
6rg4 | 1.25 | 2,020 | K45 | A | 304 | ki | = | 5.4 | nM | -8.267606 | MOAD | Ki=5.4nM | P00918 | Carbonic anhydrase 2 | C[N@@H+]1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1 | 374.486 | -0.0842 | 84.91 | 4 | 26 | 2 | 3 | 0.784815 |
6rg5 | 1.089 | 2,020 | S2O | A | 304 | kd | = | 392,000 | nM | -3.406714 | BindingDB | Ki=125nM,IC50=3000nM,Kd=392000nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(CCO)cc1 | 201.247 | -0.1312 | 80.39 | 3 | 13 | 2 | 3 | 0.714402 |
6rgr | 1.89 | 2,020 | RM4 | A | 402 | ic50 | = | 147 | mM | -0.832683 | MOAD | ic50=147.0mM | C7BLE4 | Lectin PHL | C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
6rgu | 1.75 | 2,020 | 3MG | A | 401 | kd | = | 14.1 | mM | -1.850781 | MOAD | Kd=14.1mM | C7BLE4 | Lectin PHL | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6rh4 | 0.948 | 2,020 | 4NZ | A | 308 | ic50 | = | 400 | nM | -6.39794 | BindingDB | IC50=400nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 202.191 | 0.2422 | 103.3 | 2 | 13 | 1 | 4 | 0.54754 |
6rh4 | 0.948 | 2,020 | 4NZ | A | 307 | ic50 | = | 400 | nM | -6.39794 | BindingDB | IC50=400nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 202.191 | 0.2422 | 103.3 | 2 | 13 | 1 | 4 | 0.54754 |
6rhj | 1.44 | 2,020 | K4H | A | 303 | ki | = | 2.3 | nM | -8.638272 | MOAD | Ki=2.3nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)N2CCC[N@H+](Cc3ccccc3)CC2)cc1 | 374.486 | 0.265 | 84.91 | 4 | 26 | 2 | 3 | 0.805385 |
6rhk | 1.44 | 2,020 | K4B | A | 302 | ki | = | 0.6 | nM | -9.221849 | MOAD | Ki=0.6nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)N2CC[N@@H+](Cc3ccccc3)C2)cc1 | 346.432 | -0.1676 | 84.91 | 4 | 24 | 2 | 3 | 0.806236 |
6rig | 0.999 | 2,020 | K4N | A | 308 | ki | = | 80 | nM | -7.09691 | BindingDB | Ki=80nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(O)cc1 | 173.193 | 0.0396 | 80.39 | 1 | 11 | 2 | 3 | 0.628757 |
6rig | 0.999 | 2,020 | K4N | A | 307 | ki | = | 80 | nM | -7.09691 | BindingDB | Ki=80nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(O)cc1 | 173.193 | 0.0396 | 80.39 | 1 | 11 | 2 | 3 | 0.628757 |
6rih | 2.15 | 2,019 | K4T | A | 401 | kd | = | 105 | uM | -3.978811 | MOAD | Kd=105.0uM | O43175 | D-3-phosphoglycerate dehydrogenase | Cn1nc(-c2ccccc2)cc1C(=O)NC1CC1 | 241.294 | 1.9793 | 46.92 | 3 | 18 | 1 | 3 | 0.892775 |
6rih | 2.15 | 2,019 | K4T | B | 402 | kd | = | 105 | uM | -3.978811 | MOAD | Kd=105.0uM | O43175 | D-3-phosphoglycerate dehydrogenase | Cn1nc(-c2ccccc2)cc1C(=O)NC1CC1 | 241.294 | 1.9793 | 46.92 | 3 | 18 | 1 | 3 | 0.892775 |
6rir | 1.767 | 2,020 | GTP | A | 201 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | P61006,Q969X0 | Ras-related protein Rab-8A,RILP-like protein 2 | Nc1nc2c(ncn2[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 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
6rir | 1.767 | 2,020 | GTP | B | 900 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | P61006 | Ras-related protein Rab-8A | Nc1nc2c(ncn2[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 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
6rj2 | 2.0 | 2,019 | K52 | A | 402 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | O43175 | D-3-phosphoglycerate dehydrogenase | CC(=O)NS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1 | 426.498 | 2.4029 | 110.16 | 6 | 30 | 2 | 6 | 0.628933 |
6rj2 | 2.0 | 2,019 | K52 | B | 401 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | O43175 | D-3-phosphoglycerate dehydrogenase | CC(=O)NS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1 | 426.498 | 2.4029 | 110.16 | 6 | 30 | 2 | 6 | 0.628933 |
6rj3 | 1.42 | 2,019 | K58 | A | 402 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | O43175 | D-3-phosphoglycerate dehydrogenase | C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)[O-])cc1 | 348.382 | 1.9416 | 87.05 | 5 | 26 | 1 | 5 | 0.763269 |
6rj3 | 1.42 | 2,019 | K58 | B | 402 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | O43175 | D-3-phosphoglycerate dehydrogenase | C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)[O-])cc1 | 348.382 | 1.9416 | 87.05 | 5 | 26 | 1 | 5 | 0.763269 |
6rj5 | 1.89 | 2,019 | K5N | A | 402 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | O43175 | D-3-phosphoglycerate dehydrogenase | C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)NS(C)(=O)=O)cc1 | 426.498 | 2.2675 | 110.16 | 6 | 30 | 2 | 6 | 0.628289 |
6rj5 | 1.89 | 2,019 | K5N | B | 402 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | O43175 | D-3-phosphoglycerate dehydrogenase | C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)NS(C)(=O)=O)cc1 | 426.498 | 2.2675 | 110.16 | 6 | 30 | 2 | 6 | 0.628289 |
6rj6 | 1.984 | 2,019 | K5K | A | 401 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | O43175 | D-3-phosphoglycerate dehydrogenase | Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)[O-])cc3)n2C)c(Cl)c1Cl | 498.364 | 1.78052 | 128.53 | 7 | 32 | 2 | 7 | 0.51128 |
6rj6 | 1.984 | 2,019 | K5K | B | 401 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | O43175 | D-3-phosphoglycerate dehydrogenase | Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)[O-])cc3)n2C)c(Cl)c1Cl | 498.364 | 1.78052 | 128.53 | 7 | 32 | 2 | 7 | 0.51128 |
6rje | 2.5 | 2,019 | K5T | A | 601 | kd | = | 890 | uM | -3.05061 | MOAD | Kd=890.0uM | P10547 | Lysostaphin | C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(N)=O | 702.747 | -9.9003 | 371.3 | 24 | 49 | 11 | 11 | 0.041943 |
6rkn | 0.959 | 2,020 | FBS | A | 304 | kd | = | 435 | nM | -6.361511 | BindingDB | Kd=435nM,IC50=203nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(F)cc1 | 175.184 | 0.4731 | 60.16 | 1 | 11 | 1 | 2 | 0.674128 |
6rkq | 1.665 | 2,020 | K75 | A | 402 | ki | = | 48 | uM | -4.318759 | MOAD | Ki=48.0uM | P28720 | Queuine tRNA-ribosyltransferase | CC#C[C@H]1NC(N)=[NH+]c2cc3[nH]c(NC)nc3cc21 | 255.305 | -0.701 | 92.73 | 1 | 19 | 5 | 4 | 0.435644 |
6rkt | 1.746 | 2,020 | K7H | A | 404 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | P28720 | Queuine tRNA-ribosyltransferase | CNc1nc2cc3c(cc2[nH]1)[NH+]=C(N)NC3 | 217.256 | -1.2654 | 92.73 | 1 | 16 | 5 | 4 | 0.411835 |
6rl9 | 1.0 | 2,020 | SAN | A | 304 | kd | = | 5,550 | nM | -5.255707 | BindingDB | Ki=240nM,IC50=628nM,Kd=5550nM | P00918 | Carbonic anhydrase 2 | Nc1ccc(S(N)(=O)=O)cc1 | 172.209 | -0.0838 | 86.18 | 1 | 11 | 2 | 3 | 0.580551 |
6rl9 | 1.0 | 2,020 | SAN | A | 305 | kd | = | 5,550 | nM | -5.255707 | BindingDB | Ki=240nM,IC50=628nM,Kd=5550nM | P00918 | Carbonic anhydrase 2 | Nc1ccc(S(N)(=O)=O)cc1 | 172.209 | -0.0838 | 86.18 | 1 | 11 | 2 | 3 | 0.580551 |
6rl9 | 1.0 | 2,020 | SAN | A | 306 | kd | = | 5,550 | nM | -5.255707 | BindingDB | Ki=240nM,IC50=628nM,Kd=5550nM | P00918 | Carbonic anhydrase 2 | Nc1ccc(S(N)(=O)=O)cc1 | 172.209 | -0.0838 | 86.18 | 1 | 11 | 2 | 3 | 0.580551 |
6rlq | 2.53 | 2,020 | K8N | A | 701 | ic50 | = | 6.3 | nM | -8.200659 | BindingDB | IC50=6.3nM | O14744 | Protein arginine N-methyltransferase 5 | Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br | 483.37 | 2.822 | 136.1 | 4 | 31 | 4 | 8 | 0.35051 |
6rly | 2.2 | 2,020 | K8T | A | 307 | ki | = | 17.5 | uM | -4.756962 | MOAD | Ki=17.5uM | P39900 | Macrophage metalloelastase | O=C(Cn1cccc(O)c1=O)NCCc1ccc(-c2ccccc2)cc1 | 348.402 | 2.5798 | 71.33 | 6 | 26 | 2 | 4 | 0.719181 |
6rmy | 1.5 | 2,020 | V14 | A | 302 | kd | = | 60 | nM | -7.221849 | BindingDB | Kd=60nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 444.497 | 2.0421 | 126.56 | 6 | 28 | 3 | 6 | 0.576604 |
6rna | 2.62 | 2,019 | KA2 | A | 401 | ic50 | = | 0.002 | nM | -11.69897 | BindingDB | IC50=0.002000nM | O43353 | Receptor-interacting serine/threonine-protein kinase 2 | CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO | 458.565 | 3.9264 | 114.3 | 6 | 31 | 2 | 9 | 0.44672 |
6rna | 2.62 | 2,019 | KA2 | B | 401 | ic50 | = | 0.002 | nM | -11.69897 | BindingDB | IC50=0.002000nM | O43353 | Receptor-interacting serine/threonine-protein kinase 2 | CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO | 458.565 | 3.9264 | 114.3 | 6 | 31 | 2 | 9 | 0.44672 |
6rnt | 1.8 | 1,993 | 2AM | A | 105 | kd | = | 4.3 | mM | -2.366532 | MOAD | Kd=4.3mM | P00651 | RIBONUCLEASE T1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
6rof | 1.5 | 2,020 | V90 | A | 304 | kd | = | 730 | nM | -6.136677 | BindingDB | Kd=730nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1 | 412.499 | 3.3605 | 92.42 | 6 | 26 | 3 | 5 | 0.492201 |
6rot | 1.339 | 2,019 | KDQ | H | 301 | ki | = | 483.63 | nM | -6.315487 | MOAD | Ki=483.63nM | P00734,P00734 | Prothrombin,Prothrombin | O=C(NCc1cc(Cl)ccc1CO)[C@@H]1CCCN1C(=O)CNS(=O)(=O)Cc1ccccc1 | 479.986 | 1.5591 | 115.81 | 9 | 32 | 3 | 5 | 0.504459 |
6rpg | 2.7 | 2,019 | KDW | B | 201 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM,EC50=763nM | Q9NZQ7,Q9NZQ7 | Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1 | CC(=O)NCC[NH2+]Cc1cc(C)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(C[NH2+]CCNC(C)=O)cc4C)c3C)c2C)cc1OCc1cncc(C#N)c1 | 917.124 | 5.83564 | 201.7 | 23 | 68 | 4 | 10 | 0.05667 |
6rq0 | 1.6 | 2,020 | KE2 | A | 403 | kd | = | 1.1 | uM | -5.958607 | MOAD | Kd=1.1uM | P9WPP7 | Mycocyclosin synthase | Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)ccc1O | 340.379 | 1.17462 | 98.66 | 4 | 25 | 4 | 4 | 0.671481 |
6rq1 | 1.49 | 2,020 | KE5 | A | 403 | kd | = | 39.8 | uM | -4.400117 | MOAD | Kd=39.8uM | P9WPP7 | Mycocyclosin synthase | Cc1cc(O)ccc1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 340.379 | 1.17462 | 98.66 | 4 | 25 | 4 | 4 | 0.671481 |
6rq3 | 1.5 | 2,020 | OUC | A | 401 | kd | >= | 100,000 | nM | -4 | BindingDB | Kd=>100000nM | P9WPP7 | Mycocyclosin synthase | Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 354.406 | 1.48304 | 98.66 | 4 | 26 | 4 | 4 | 0.668381 |
6rq5 | 1.55 | 2,020 | KEB | A | 402 | kd | = | 15.1 | uM | -4.821023 | MOAD | Kd=15.1uM | P9WPP7 | Mycocyclosin synthase | Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc(C)c1O | 354.406 | 1.48304 | 98.66 | 4 | 26 | 4 | 4 | 0.668381 |
6rq6 | 1.42 | 2,020 | R2H | A | 408 | kd | = | 12.8 | uM | -4.89279 | MOAD | Kd=12.8uM | P9WPP7 | Mycocyclosin synthase | O=C1N[C@@H](Cc2ccc(O)c(F)c2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 344.342 | 1.0053 | 98.66 | 4 | 25 | 4 | 4 | 0.665104 |
6rq8 | 1.41 | 2,020 | KEH | A | 403 | kd | = | 0.28 | uM | -6.552842 | MOAD | Kd=0.28uM | P9WPP7 | Mycocyclosin synthase | O=C1N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 452.248 | 1.4708 | 98.66 | 4 | 25 | 4 | 4 | 0.528625 |
6rq9 | 1.4 | 2,020 | KEQ | A | 403 | kd | = | 10.4 | uM | -4.982967 | MOAD | Kd=10.4uM | 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 |
6rqb | 1.459 | 2,020 | Q47 | A | 404 | kd | = | 0.46 | uM | -6.337242 | MOAD | Kd=0.46uM | P9WPP7 | Mycocyclosin synthase | O=C1N[C@@H](Cc2ccc(O)c(Br)c2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 405.248 | 1.6287 | 98.66 | 4 | 25 | 4 | 4 | 0.621665 |
6rqd | 1.499 | 2,020 | KEW | A | 404 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | P9WPP7 | Mycocyclosin synthase | O=C1N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 360.797 | 1.5196 | 98.66 | 4 | 25 | 4 | 4 | 0.664031 |
6rqk | 1.85 | 2,019 | MVL | A | 501 | kd | = | 1.6 | mM | -2.79588 | MOAD | Kd=1.6mM | Q8XNB2 | Alpha-1,6-mannosidase | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
6rqk | 1.85 | 2,019 | MVL | A | 502 | kd | = | 1.6 | mM | -2.79588 | MOAD | Kd=1.6mM | Q8XNB2 | Alpha-1,6-mannosidase | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
6rqk | 1.85 | 2,019 | MVL | B | 502 | kd | = | 1.6 | mM | -2.79588 | MOAD | Kd=1.6mM | Q8XNB2 | Alpha-1,6-mannosidase | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
6rqk | 1.85 | 2,019 | MVL | B | 501 | kd | = | 1.6 | mM | -2.79588 | MOAD | Kd=1.6mM | Q8XNB2 | Alpha-1,6-mannosidase | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
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