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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5d40 | 1.51 | 2,016 | TRP | B | 502 | kd | = | 4.9 | uM | -5.309804 | MOAD | Kd=4.9uM | C9ZDC6 | P450-like protein | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
5d41 | 2.31 | 2,016 | 57N | A | 1103 | ic50 | = | 0.024 | uM | -7.619789 | MOAD | ic50=0.024uM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O | 349.415 | 3.4789 | 62.3 | 4 | 25 | 1 | 4 | 0.784298 |
5d45 | 1.65 | 2,016 | 57P | A | 201 | ki | = | 0.12 | uM | -6.920819 | MOAD | Ki=0.12uM | P15090 | Fatty acid-binding protein, adipocyte | O=C([O-])CCn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C3CC3)ccc21 | 380.467 | 4.9927 | 45.06 | 6 | 29 | 0 | 3 | 0.472831 |
5d47 | 1.7 | 2,016 | L19 | A | 201 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | P15090 | Fatty acid-binding protein, adipocyte | COc1cnccc1-c1c(-c2ccccc2)n(CCC(=O)[O-])c2ccc(C3CC3)cc12 | 411.481 | 4.3963 | 67.18 | 7 | 31 | 0 | 5 | 0.452166 |
5d48 | 1.81 | 2,016 | L96 | A | 201 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P15090 | Fatty acid-binding protein, adipocyte | Cc1n[nH]c(C)c1-c1c(-c2cccc(OC(C)C)c2)n(CCC(=O)[O-])c2ccc(C3CC3)cc12 | 456.566 | 5.11984 | 82.97 | 8 | 34 | 1 | 5 | 0.398896 |
5d4a | 1.7 | 2,016 | 57Q | A | 201 | ki | >= | 1,400 | nM | -5.853872 | BindingDB | Ki=>1400nM | P15090 | Fatty acid-binding protein, adipocyte | O=C([O-])CCn1c(-c2ccccc2)cc2ccccc21 | 264.304 | 2.4483 | 45.06 | 4 | 20 | 0 | 3 | 0.726234 |
5d6j | 2.25 | 2,016 | ATP | A | 702 | kd | = | 36 | uM | -4.443697 | MOAD | Kd=36.0uM | A0R618 | Acyl-CoA synthase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5d6p | 2.05 | 2,015 | 57U | A | 301 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | P0A0K8 | DNA gyrase subunit B | CCNC(=O)Nc1nc(CO)c(-c2ccc[nH]2)s1 | 266.326 | 1.7719 | 90.04 | 4 | 18 | 4 | 4 | 0.67955 |
5d6p | 2.05 | 2,015 | 57U | B | 301 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | P0A0K8 | DNA gyrase subunit B | CCNC(=O)Nc1nc(CO)c(-c2ccc[nH]2)s1 | 266.326 | 1.7719 | 90.04 | 4 | 18 | 4 | 4 | 0.67955 |
5d6q | 1.5 | 2,015 | 57V | B | 303 | ic50 | = | 5.8 | uM | -5.236572 | MOAD | ic50=5.8uM | P0A0K8 | DNA gyrase subunit B | CCNC(=O)Nc1nc(/C=C/c2cccnc2)c(-c2ccc[nH]2)s1 | 339.424 | 3.845 | 82.7 | 5 | 24 | 3 | 4 | 0.66018 |
5d75 | 1.83 | 2,016 | FK5 | A | 301 | ki | = | 200 | nM | -6.69897 | MOAD | Ki=200.0nM | Q00688 | Peptidyl-prolyl cis-trans isomerase FKBP3 | C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | 804.031 | 4.639 | 178.36 | 7 | 57 | 3 | 12 | 0.184956 |
5d7c | 1.55 | 2,015 | 57W | A | 303 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | P0A0K8 | DNA gyrase subunit B | CCNC(=O)Nc1cn(-c2ccccn2)c2cc(-c3cccnc3)cnc12 | 358.405 | 3.6239 | 84.73 | 4 | 27 | 2 | 5 | 0.583391 |
5d7c | 1.55 | 2,015 | 57W | B | 303 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | P0A0K8 | DNA gyrase subunit B | CCNC(=O)Nc1cn(-c2ccccn2)c2cc(-c3cccnc3)cnc12 | 358.405 | 3.6239 | 84.73 | 4 | 27 | 2 | 5 | 0.583391 |
5d7d | 1.6 | 2,015 | 57X | A | 307 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6.0nM | P0A0K8 | DNA gyrase subunit B | CCCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21 | 337.408 | 3.3201 | 76.46 | 4 | 24 | 1 | 6 | 0.619606 |
5d7d | 1.6 | 2,015 | 57X | B | 308 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6.0nM | P0A0K8 | DNA gyrase subunit B | CCCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21 | 337.408 | 3.3201 | 76.46 | 4 | 24 | 1 | 6 | 0.619606 |
5d7p | 1.76 | 2,015 | OCZ | A | 403 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2 | NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 | 248.713 | 2.7265 | 58.88 | 1 | 17 | 2 | 1 | 0.801048 |
5d7p | 1.76 | 2,015 | OCZ | A | 404 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q8IXJ6,Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2,NAD-dependent protein deacetylase sirtuin-2 | NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 | 248.713 | 2.7265 | 58.88 | 1 | 17 | 2 | 1 | 0.801048 |
5d7p | 1.76 | 2,015 | OCZ | B | 403 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2 | NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 | 248.713 | 2.7265 | 58.88 | 1 | 17 | 2 | 1 | 0.801048 |
5d7p | 1.76 | 2,015 | OCZ | B | 404 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q8IXJ6,Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2,NAD-dependent protein deacetylase sirtuin-2 | NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 | 248.713 | 2.7265 | 58.88 | 1 | 17 | 2 | 1 | 0.801048 |
5d7q | 2.01 | 2,015 | 4I5 | A | 403 | ic50 | = | 2.8 | uM | -5.552842 | MOAD | ic50=2.8uM | Q8IXJ6,Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2,NAD-dependent protein deacetylase sirtuin-2 | NC(=O)[C@H]1CCCCc2c1[nH]c1ccc(Cl)cc21 | 262.74 | 3.1166 | 58.88 | 1 | 18 | 2 | 1 | 0.762463 |
5d7q | 2.01 | 2,015 | 4I5 | A | 404 | ic50 | = | 2.8 | uM | -5.552842 | MOAD | ic50=2.8uM | Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2 | NC(=O)[C@H]1CCCCc2c1[nH]c1ccc(Cl)cc21 | 262.74 | 3.1166 | 58.88 | 1 | 18 | 2 | 1 | 0.762463 |
5d7q | 2.01 | 2,015 | 4I5 | B | 403 | ic50 | = | 2.8 | uM | -5.552842 | MOAD | ic50=2.8uM | Q8IXJ6,Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2,NAD-dependent protein deacetylase sirtuin-2 | NC(=O)[C@H]1CCCCc2c1[nH]c1ccc(Cl)cc21 | 262.74 | 3.1166 | 58.88 | 1 | 18 | 2 | 1 | 0.762463 |
5d7q | 2.01 | 2,015 | 4I5 | B | 404 | ic50 | = | 2.8 | uM | -5.552842 | MOAD | ic50=2.8uM | Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2 | NC(=O)[C@H]1CCCCc2c1[nH]c1ccc(Cl)cc21 | 262.74 | 3.1166 | 58.88 | 1 | 18 | 2 | 1 | 0.762463 |
5d7r | 1.55 | 2,015 | 57Y | A | 306 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | P0A0K8 | DNA gyrase subunit B | CCCc1c(O)ccc2c(-c3cnc(-c4cnc(C(=O)[O-])c(O)c4)s3)[nH]nc12 | 395.42 | 2.4756 | 135.05 | 5 | 28 | 3 | 8 | 0.472238 |
5d7r | 1.55 | 2,015 | 57Y | B | 307 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | P0A0K8 | DNA gyrase subunit B | CCCc1c(O)ccc2c(-c3cnc(-c4cnc(C(=O)[O-])c(O)c4)s3)[nH]nc12 | 395.42 | 2.4756 | 135.05 | 5 | 28 | 3 | 8 | 0.472238 |
5d7x | 1.35 | 2,016 | XZ8 | A | 802 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | P55201 | Peregrin | CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21 | 255.277 | 2.29322 | 70.65 | 1 | 19 | 2 | 3 | 0.699992 |
5d9f | 1.91 | 2,016 | 58G | A | 301 | ic50 | = | 631 | nM | -6.199971 | BindingDB | IC50=631nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | NC(=O)c1ccc(N[C@@H]2CC[C@H](c3ccccc3)C2)nc1 | 281.359 | 2.9287 | 68.01 | 4 | 21 | 2 | 3 | 0.90504 |
5d9k | 2.55 | 2,015 | 584 | A | 401 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | P51812 | Ribosomal protein S6 kinase alpha-3 | CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@H]1C | 391.422 | 3.4214 | 81.59 | 5 | 28 | 2 | 6 | 0.760423 |
5d9k | 2.55 | 2,015 | 584 | B | 401 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | P51812 | Ribosomal protein S6 kinase alpha-3 | CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@H]1C | 391.422 | 3.4214 | 81.59 | 5 | 28 | 2 | 6 | 0.760423 |
5d9l | 2.15 | 2,015 | 583 | A | 1001 | ic50 | = | 0.024 | uM | -7.619789 | MOAD | ic50=0.024uM | P51812 | Ribosomal protein S6 kinase alpha-3 | Oc1ccc(-c2c[nH]nc2-c2ccc(O)cc2)cc1 | 252.273 | 3.1549 | 69.14 | 2 | 19 | 3 | 3 | 0.65582 |
5da3 | 1.7 | 2,016 | 58V | A | 503 | ic50 | = | 80 | nM | -7.09691 | MOAD | ic50=80.0nM | Q13882 | Protein-tyrosine kinase 6 | O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCOCC1 | 463.929 | 3.8662 | 100.44 | 5 | 33 | 2 | 7 | 0.465753 |
5dab | 2.1 | 2,016 | 58W | A | 612 | kd | = | 13,000 | nM | -4.886057 | BindingDB | Kd=13000nM,IC50=4950nM | Q9C0B1 | Alpha-ketoglutarate-dependent dioxygenase FTO | O=C(Nc1cc(Cl)c(O)cc1O)C1(c2ccccc2)CCC1 | 317.772 | 3.8116 | 69.56 | 3 | 22 | 3 | 3 | 0.595269 |
5db0 | 1.5 | 2,016 | 6E6 | A | 612 | ic50 | = | 42 | nM | -7.376751 | MOAD | ic50=42.0nM | O00255 | Menin | N#Cc1cc2cc(C[N@H+]3CC[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1C[C@@H](O)CO | 545.611 | 2.63508 | 111.43 | 8 | 38 | 4 | 8 | 0.271036 |
5db0 | 1.5 | 2,016 | 58P | A | 610 | ic50 | = | 46 | nM | -7.337242 | MOAD | ic50=46.0nM | O00255 | Menin | N#Cc1cc2cc(C[N@H+]3CC[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1C[C@H](O)CO | 545.611 | 2.63508 | 111.43 | 8 | 38 | 4 | 8 | 0.271036 |
5db1 | 1.86 | 2,016 | 58O | A | 601 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | O00255 | Menin | COc1cc2[nH]c(C#N)cc2cc1C[N@H+]1CC[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)CC1 | 501.558 | 3.81708 | 91.06 | 6 | 35 | 3 | 6 | 0.373823 |
5db2 | 1.54 | 2,016 | 58R | A | 601 | ic50 | = | 25 | nM | -7.60206 | MOAD | ic50=25.0nM | O00255 | Menin | N#Cc1cc2cc(C[N@H+]3CC[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC(N)=O | 528.584 | 2.76718 | 114.06 | 7 | 37 | 3 | 7 | 0.341452 |
5db3 | 1.71 | 2,016 | 58Q | A | 610 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | O00255 | Menin | COc1cc2c(cc(C#N)n2Cc2cn[nH]c2)c(C)c1C[N@H+]1CC[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)CC1 | 595.675 | 4.3703 | 108.88 | 8 | 42 | 3 | 8 | 0.245982 |
5dbm | 1.86 | 2,016 | 58N | A | 1201 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | Q92793 | CREB-binding protein | C[C@@H]1CC(=O)Nc2cccc(-c3cnn(C(C)(C)C)c3)c2N1 | 298.39 | 3.4477 | 58.95 | 1 | 22 | 2 | 4 | 0.8475 |
5dbm | 1.86 | 2,016 | 58N | B | 1201 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | Q92793 | CREB-binding protein | C[C@@H]1CC(=O)Nc2cccc(-c3cnn(C(C)(C)C)c3)c2N1 | 298.39 | 3.4477 | 58.95 | 1 | 22 | 2 | 4 | 0.8475 |
5dbm | 1.86 | 2,016 | 58N | C | 1201 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | Q92793 | CREB-binding protein | C[C@@H]1CC(=O)Nc2cccc(-c3cnn(C(C)(C)C)c3)c2N1 | 298.39 | 3.4477 | 58.95 | 1 | 22 | 2 | 4 | 0.8475 |
5dby | 2.35 | 2,015 | NPS | A | 602 | kd | = | 0 | M | -6.888179 | MOAD | Ka=7730000.0M^-1 | P35747 | Serum albumin | COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1 | 229.255 | 1.7018 | 49.36 | 3 | 17 | 0 | 3 | 0.804489 |
5dby | 2.35 | 2,015 | DIF | A | 601 | kd | = | 0.000026 | M | -4.591065 | MOAD | Ka=39000.0M^-1 | P35747 | Serum albumin | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 295.145 | 3.0294 | 52.16 | 4 | 19 | 1 | 3 | 0.942916 |
5dd9 | 1.62 | 2,015 | 59K | A | 601 | ic50 | = | 779 | nM | -6.108463 | MOAD | ic50=779.0nM | O00255 | Menin | Cc1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1 | 400.455 | 3.28262 | 58.04 | 3 | 26 | 0 | 8 | 0.672588 |
5dda | 1.83 | 2,015 | 59M | A | 601 | ic50 | = | 1,653 | nM | -5.781727 | MOAD | ic50=1653.0nM | O00255 | Menin | FCc1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1 | 418.445 | 3.4437 | 58.04 | 4 | 27 | 0 | 8 | 0.605303 |
5ddb | 1.54 | 2,015 | 59Q | A | 601 | ic50 | = | 82 | nM | -7.086186 | MOAD | ic50=82.0nM | O00255 | Menin | FC(F)c1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1 | 436.435 | 3.9118 | 58.04 | 4 | 28 | 0 | 8 | 0.578351 |
5ddc | 1.62 | 2,016 | 59V | A | 601 | ic50 | = | 92 | nM | -7.036212 | MOAD | ic50=92.0nM | O00255 | Menin | FC(F)(F)Cc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1 | 454.425 | 3.993 | 58.04 | 3 | 29 | 0 | 8 | 0.558168 |
5ddd | 2.14 | 2,015 | 59X | A | 601 | ic50 | = | 260 | nM | -6.585027 | MOAD | ic50=260.0nM | O00255 | Menin | CC1(C)C[NH+]=C(N2CCN(c3ncnc4sc(CCF)cc34)CC2)S1 | 380.538 | 1.2873 | 46.23 | 3 | 25 | 1 | 6 | 0.869462 |
5dde | 1.78 | 2,015 | 5A0 | A | 601 | ic50 | = | 65 | nM | -7.187087 | MOAD | ic50=65.0nM | O00255 | Menin | CC1(C)C[NH+]=C(N2CCN(c3ncnc4sc(CC(F)F)cc34)CC2)S1 | 398.528 | 1.5829 | 46.23 | 3 | 26 | 1 | 6 | 0.850805 |
5dde | 1.78 | 2,015 | 5A0 | A | 602 | ic50 | = | 65 | nM | -7.187087 | MOAD | ic50=65.0nM | O00255 | Menin | CC1(C)C[NH+]=C(N2CCN(c3ncnc4sc(CC(F)F)cc34)CC2)S1 | 398.528 | 1.5829 | 46.23 | 3 | 26 | 1 | 6 | 0.850805 |
5ddf | 1.66 | 2,015 | 5A1 | A | 601 | ic50 | = | 674 | nM | -6.17134 | MOAD | ic50=674.0nM | O00255 | Menin | CC1(C)C[NH+]=C(N2CCN(c3ncnc4sc(C(F)(F)C(F)(F)F)cc34)CC2)S1 | 452.498 | 2.4294 | 46.23 | 2 | 29 | 1 | 6 | 0.709732 |
5de1 | 2.25 | 2,015 | 59D | A | 502 | ic50 | = | 46 | nM | -7.337242 | MOAD | ic50=46.0nM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1 | 501.562 | 4.4637 | 103.25 | 6 | 37 | 3 | 5 | 0.362874 |
5de1 | 2.25 | 2,015 | 59D | B | 502 | ic50 | = | 46 | nM | -7.337242 | MOAD | ic50=46.0nM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1 | 501.562 | 4.4637 | 103.25 | 6 | 37 | 3 | 5 | 0.362874 |
5del | 2.2 | 2,015 | D59 | A | 603 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | Q08210 | Dihydroorotate dehydrogenase (quinone), mitochondrial | Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cccc1[N+](=O)[O-] | 325.151 | 4.46232 | 72.24 | 3 | 21 | 1 | 3 | 0.668616 |
5dew | 1.9 | 2,016 | 59N | A | 601 | ki | = | 1.9 | nM | -8.721246 | BindingDB | Ki=1.9nM,IC50=124nM | Q13153,Q13153 | Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1 | CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H]([NH3+])CC3)c2n1 | 505.046 | 4.10982 | 113.23 | 6 | 36 | 2 | 7 | 0.408246 |
5dew | 1.9 | 2,016 | 59N | B | 601 | ki | = | 1.9 | nM | -8.721246 | BindingDB | Ki=1.9nM,IC50=124nM | Q13153 | Serine/threonine-protein kinase PAK 1 | CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H]([NH3+])CC3)c2n1 | 505.046 | 4.10982 | 113.23 | 6 | 36 | 2 | 7 | 0.408246 |
5dex | 2.4 | 2,016 | 5E0 | B | 301 | ki | = | 22.6 | nM | -7.645892 | MOAD | Ki=22.6nM | P35439,Q00959 | Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 2A | [NH3+][C@H](Cc1cc(C(=O)[O-])nn1-c1ccccc1)C(=O)[O-] | 274.256 | -2.8613 | 125.72 | 5 | 20 | 1 | 6 | 0.62724 |
5dey | 2.1 | 2,016 | 59T | A | 601 | ki | = | 3.7 | nM | -8.431798 | MOAD | Ki=3.7nM | Q13153,Q13153 | Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1 | CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H]([NH3+])CO3)c2n1 | 493.975 | 2.50742 | 118.8 | 5 | 35 | 2 | 8 | 0.438109 |
5dey | 2.1 | 2,016 | 59T | B | 601 | ki | = | 3.7 | nM | -8.431798 | MOAD | Ki=3.7nM | Q13153,Q13153 | Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1 | CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H]([NH3+])CO3)c2n1 | 493.975 | 2.50742 | 118.8 | 5 | 35 | 2 | 8 | 0.438109 |
5df1 | 1.75 | 2,015 | 58X | A | 901 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | K7WDL7 | Iridoid synthase | CC(C)=CCC/C(C)=C/C(=O)[O-] | 167.228 | 1.429 | 40.13 | 4 | 12 | 0 | 2 | 0.469114 |
5df1 | 1.75 | 2,015 | 58X | B | 901 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | K7WDL7 | Iridoid synthase | CC(C)=CCC/C(C)=C/C(=O)[O-] | 167.228 | 1.429 | 40.13 | 4 | 12 | 0 | 2 | 0.469114 |
5dfc | 1.5 | 2,015 | EAM | A | 503 | kd | = | 100 | nM | -7 | BindingDB | IC50=32.5nM,Ki=74nM,Kd=100nM | P25440 | Bromodomain-containing protein 2 | CCNC(=O)C[C@@H]1[NH+]=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | 424.912 | 1.73662 | 83.01 | 5 | 30 | 2 | 5 | 0.653157 |
5dfd | 1.5 | 2,015 | 59E | A | 501 | kd | = | 45 | nM | -7.346787 | BindingDB | Kd=45nM | P25440 | Bromodomain-containing protein 2 | COC(=O)C[C@@H]1[NH+]=C(c2cccc3[nH]ccc23)c2cc(OC)ccc2-n2c(C)nnc21 | 416.461 | 1.60142 | 96 | 4 | 31 | 2 | 6 | 0.492921 |
5dfp | 2.2 | 2,016 | 59U | A | 601 | ki | = | 22 | nM | -7.657577 | MOAD | Ki=22.0nM | Q13153 | Serine/threonine-protein kinase PAK 1 | CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCC[C@H]3CC[N@@H+](C)CC3)nc21 | 519.073 | 3.62392 | 90.03 | 7 | 37 | 2 | 7 | 0.388176 |
5dgn | 2.08 | 2,015 | 59Y | F | 401 | ic50 | = | 1.2 | uM | -5.920819 | MOAD | ic50=1.2uM | P14324 | Farnesyl pyrophosphate synthase | O=C([O-])c1ccc2cccc(-c3cccc4ccccc34)c2n1 | 298.321 | 3.4185 | 53.02 | 2 | 23 | 0 | 3 | 0.569554 |
5dgu | 1.22 | 2,015 | 5B7 | A | 201 | ki | = | 0.0045 | nM | -11.346787 | MOAD | Ki=0.0045nM | P04585,P04585 | Pol protein,Pol protein | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCO[C@H]3OC[C@H](OC)[C@H]32)cc1 | 606.738 | 2.8167 | 132.86 | 13 | 42 | 2 | 9 | 0.353237 |
5dgw | 1.62 | 2,015 | 5B5 | A | 201 | ki | = | 0.009 | nM | -11.045757 | MOAD | Ki=0.009nM | P04585,P04585 | Pol protein,Pol protein | CC[NH2+][C@H]1CO[C@@H]2OCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@H]21 | 620.789 | 1.7536 | 140.24 | 14 | 43 | 3 | 8 | 0.290408 |
5dgz | 2.502 | 2,015 | L20 | A | 401 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P11309 | Serine/threonine-protein kinase pim-1 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12 | 398.49 | 3.64662 | 94.23 | 6 | 30 | 3 | 3 | 0.407468 |
5dh3 | 2.468 | 2,016 | 5BS | A | 401 | ic50 | = | 38.1 | nM | -7.419075 | MOAD | ic50=38.1nM | Q13188 | Serine/threonine-protein kinase 3 | CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21 | 416.488 | 2.287 | 121.52 | 3 | 28 | 2 | 8 | 0.671628 |
5dh3 | 2.468 | 2,016 | 5BS | B | 401 | ic50 | = | 38.1 | nM | -7.419075 | MOAD | ic50=38.1nM | Q13188 | Serine/threonine-protein kinase 3 | CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21 | 416.488 | 2.287 | 121.52 | 3 | 28 | 2 | 8 | 0.671628 |
5dh4 | 2.2 | 2,016 | 5AV | A | 803 | ki | = | 58 | nM | -7.236572 | MOAD | Ki=58.0nM | Q9Y233,Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1nc(C)c(CNc2cc(Cl)nc3ccnn23)s1 | 293.783 | 3.06814 | 55.11 | 3 | 19 | 1 | 6 | 0.754147 |
5dh4 | 2.2 | 2,016 | 5AV | B | 803 | ki | = | 58 | nM | -7.236572 | MOAD | Ki=58.0nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1nc(C)c(CNc2cc(Cl)nc3ccnn23)s1 | 293.783 | 3.06814 | 55.11 | 3 | 19 | 1 | 6 | 0.754147 |
5dh5 | 2.0 | 2,016 | 5AY | A | 803 | ki | = | 0.23 | nM | -9.638272 | MOAD | Ki=0.23nM | Q9Y233,Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1 | 375.436 | 2.6524 | 82.16 | 7 | 28 | 1 | 8 | 0.534745 |
5dh5 | 2.0 | 2,016 | 5AY | B | 803 | ki | = | 0.23 | nM | -9.638272 | MOAD | Ki=0.23nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1 | 375.436 | 2.6524 | 82.16 | 7 | 28 | 1 | 8 | 0.534745 |
5dhj | 2.457 | 2,015 | 5E5 | A | 401 | ki | = | 0.2 | uM | -6.69897 | MOAD | Ki=0.2uM | P11309 | Serine/threonine-protein kinase pim-1 | Cc1[nH]nc2cnc(-c3cccnc3)cc12 | 210.24 | 2.32832 | 54.46 | 1 | 16 | 1 | 3 | 0.670235 |
5dhp | 2.27 | 2,016 | 5AQ | A | 303 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | Nc1ncnc2c1nc(SCC(=O)NCCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 460.516 | -0.529 | 168.64 | 8 | 32 | 5 | 11 | 0.275538 |
5dhp | 2.27 | 2,016 | 5AQ | B | 302 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | Nc1ncnc2c1nc(SCC(=O)NCCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 460.516 | -0.529 | 168.64 | 8 | 32 | 5 | 11 | 0.275538 |
5dhp | 2.27 | 2,016 | 5AQ | C | 301 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | Nc1ncnc2c1nc(SCC(=O)NCCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 460.516 | -0.529 | 168.64 | 8 | 32 | 5 | 11 | 0.275538 |
5dhp | 2.27 | 2,016 | 5AQ | D | 302 | ki | = | 140 | uM | -3.853872 | MOAD | Ki=140.0uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | Nc1ncnc2c1nc(SCC(=O)NCCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 460.516 | -0.529 | 168.64 | 8 | 32 | 5 | 11 | 0.275538 |
5dhq | 2.29 | 2,016 | 5AK | A | 302 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | Nc1ncnc2c1nc(SCC(=O)NCCc1cccc(Br)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 539.412 | 0.2335 | 168.64 | 8 | 33 | 5 | 11 | 0.250061 |
5dhq | 2.29 | 2,016 | 5AK | B | 302 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | Nc1ncnc2c1nc(SCC(=O)NCCc1cccc(Br)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 539.412 | 0.2335 | 168.64 | 8 | 33 | 5 | 11 | 0.250061 |
5dhq | 2.29 | 2,016 | 5AK | C | 301 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | Nc1ncnc2c1nc(SCC(=O)NCCc1cccc(Br)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 539.412 | 0.2335 | 168.64 | 8 | 33 | 5 | 11 | 0.250061 |
5dhq | 2.29 | 2,016 | 5AK | D | 301 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | Nc1ncnc2c1nc(SCC(=O)NCCc1cccc(Br)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 539.412 | 0.2335 | 168.64 | 8 | 33 | 5 | 11 | 0.250061 |
5dhr | 2.31 | 2,016 | 5AJ | A | 302 | ki | = | 23 | uM | -4.638272 | MOAD | Ki=23.0uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | N=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3nc4ccccc4[nH]3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | 526.563 | -0.09463 | 227.4 | 9 | 37 | 6 | 13 | 0.096371 |
5dhr | 2.31 | 2,016 | 5AJ | B | 302 | ki | = | 23 | uM | -4.638272 | MOAD | Ki=23.0uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | N=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3nc4ccccc4[nH]3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | 526.563 | -0.09463 | 227.4 | 9 | 37 | 6 | 13 | 0.096371 |
5dhr | 2.31 | 2,016 | 5AJ | C | 302 | ki | = | 23 | uM | -4.638272 | MOAD | Ki=23.0uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | N=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3nc4ccccc4[nH]3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | 526.563 | -0.09463 | 227.4 | 9 | 37 | 6 | 13 | 0.096371 |
5dhr | 2.31 | 2,016 | 5AJ | D | 301 | ki | = | 23 | uM | -4.638272 | MOAD | Ki=23.0uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | N=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3nc4ccccc4[nH]3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | 526.563 | -0.09463 | 227.4 | 9 | 37 | 6 | 13 | 0.096371 |
5dhu | 2.33 | 2,016 | 5A8 | A | 302 | ki | = | 0.5 | uM | -6.30103 | MOAD | Ki=0.5uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | N=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3c[nH]c4ccccc34)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | 525.575 | 0.51037 | 214.51 | 9 | 37 | 6 | 12 | 0.101778 |
5dhu | 2.33 | 2,016 | 5A8 | B | 302 | ki | = | 0.5 | uM | -6.30103 | MOAD | Ki=0.5uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | N=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3c[nH]c4ccccc34)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | 525.575 | 0.51037 | 214.51 | 9 | 37 | 6 | 12 | 0.101778 |
5dhu | 2.33 | 2,016 | 5A8 | C | 301 | ki | = | 0.5 | uM | -6.30103 | MOAD | Ki=0.5uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | N=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3c[nH]c4ccccc34)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | 525.575 | 0.51037 | 214.51 | 9 | 37 | 6 | 12 | 0.101778 |
5dhu | 2.33 | 2,016 | 5A8 | D | 301 | ki | = | 0.5 | uM | -6.30103 | MOAD | Ki=0.5uM | Q8Y8D7,Q8Y8D7 | NAD kinase 1,NAD kinase 1 | N=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3c[nH]c4ccccc34)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | 525.575 | 0.51037 | 214.51 | 9 | 37 | 6 | 12 | 0.101778 |
5di1 | 2.9 | 2,016 | 5DF | A | 4000 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | O95819,O95819 | Mitogen-activated protein kinase kinase kinase kinase 4,Mitogen-activated protein kinase kinase kinase kinase 4 | CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1 | 340.404 | 3.1069 | 93.28 | 3 | 24 | 2 | 5 | 0.763964 |
5dia | 1.964 | 2,015 | 5E6 | A | 401 | ki | = | 0.397 | nM | -9.401209 | BindingDB | Ki=0.397nM | P11309 | Serine/threonine-protein kinase pim-1 | [NH3+][C@H]1CCC[C@H](Nc2cccc(-c3n[nH]c4cnc(-c5cccnc5)cc34)n2)C1 | 386.483 | 3.0469 | 107.02 | 4 | 29 | 3 | 5 | 0.499649 |
5dit | 2.25 | 2,015 | 5B8 | A | 201 | ki | = | 0.7 | uM | -6.154902 | MOAD | Ki=0.7uM | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@@H](C)O)c2cccc(OCC[NH+]3CCOCC3)c2)cc1OC | 681.891 | 4.1732 | 108.2 | 15 | 49 | 2 | 8 | 0.270063 |
5diu | 1.3 | 2,016 | 5BG | A | 201 | ki | = | 0.043 | uM | -7.366532 | MOAD | Ki=0.043uM | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)[O-])c2)cc1OC | 745.89 | 5.3936 | 144.92 | 17 | 54 | 1 | 10 | 0.190958 |
5div | 1.65 | 2,016 | 5BH | A | 201 | ki | = | 0.14 | uM | -6.853872 | MOAD | Ki=0.14uM | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCCC2)C2CCCCC2)cc(OC)c1OC | 529.678 | 3.6717 | 120.19 | 9 | 38 | 2 | 6 | 0.503668 |
5dj5 | 2.4 | 2,015 | GR2 | A | 800 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | Q10QA5 | Probable strigolactone esterase D14 | CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@H]23)OC1=O | 298.294 | 2.1865 | 61.83 | 2 | 22 | 0 | 5 | 0.475623 |
5dk4 | 1.9 | 2,015 | 5BX | A | 404 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P00953 | Tryptophan--tRNA ligase | CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)O1 | 257.293 | 1.7722 | 66.48 | 2 | 19 | 2 | 3 | 0.861313 |
5dkd | 2.0 | 2,015 | 5BW | A | 1605 | kd | = | 89 | nM | -7.05061 | BindingDB | Kd=89nM | P51532 | Transcription activator BRG1 | O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O | 321.38 | 2.4467 | 56.67 | 4 | 24 | 1 | 5 | 0.692307 |
5dkd | 2.0 | 2,015 | 5BW | B | 1605 | kd | = | 89 | nM | -7.05061 | BindingDB | Kd=89nM | P51532 | Transcription activator BRG1 | O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O | 321.38 | 2.4467 | 56.67 | 4 | 24 | 1 | 5 | 0.692307 |
5dkh | 1.7 | 2,016 | 5C0 | A | 1503 | kd | = | 37 | nM | -7.431798 | BindingDB | Kd=37nM | P51531,P51531 | Probable global transcription activator SNF2L2,Probable global transcription activator SNF2L2 | O=C(/C=C/N1[C@H]2CC[C@@H]1c1ncnc(NC3CC3)c1C2)c1ccccc1O | 362.433 | 3.2147 | 78.35 | 5 | 27 | 2 | 6 | 0.628106 |
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