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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5bsk | 2.61 | 2,015 | 4X7 | B | 301 | ki | = | 600 | nM | -6.221849 | BindingDB | Ki=600nM | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2C[C@@H](CO)OCCP(=O)([O-])[O-])c(=O)[nH]1 | 331.225 | -3.007 | 182.24 | 7 | 22 | 3 | 10 | 0.444711 |
5bsk | 2.61 | 2,015 | 4X7 | C | 301 | ki | = | 600 | nM | -6.221849 | BindingDB | Ki=600nM | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2C[C@@H](CO)OCCP(=O)([O-])[O-])c(=O)[nH]1 | 331.225 | -3.007 | 182.24 | 7 | 22 | 3 | 10 | 0.444711 |
5bsk | 2.61 | 2,015 | 4X7 | D | 301 | ki | = | 600 | nM | -6.221849 | BindingDB | Ki=600nM | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2C[C@@H](CO)OCCP(=O)([O-])[O-])c(=O)[nH]1 | 331.225 | -3.007 | 182.24 | 7 | 22 | 3 | 10 | 0.444711 |
5bt3 | 1.05 | 2,015 | 2LO | A | 1201 | kd | = | 31,847,134 | nM | -1.49693 | BindingDB | Kd=31847134nM,IC50=230nM | Q09472 | Histone acetyltransferase p300 | COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)[NH+]2CCOCC2)cc1Cl | 510.058 | 4.05894 | 66.75 | 8 | 36 | 1 | 6 | 0.387825 |
5bt4 | 1.5 | 2,015 | 2LO | A | 201 | kd | = | 850 | nM | -6.070581 | BindingDB | Kd=8.5e+2nM,IC50=7121nM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)[NH+]2CCOCC2)cc1Cl | 510.058 | 4.05894 | 66.75 | 8 | 36 | 1 | 6 | 0.387825 |
5bt4 | 1.5 | 2,015 | 2LO | B | 201 | kd | = | 850 | nM | -6.070581 | BindingDB | Kd=8.5e+2nM,IC50=7121nM | O60885,O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4,Bromodomain-containing protein 4 | COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)[NH+]2CCOCC2)cc1Cl | 510.058 | 4.05894 | 66.75 | 8 | 36 | 1 | 6 | 0.387825 |
5bt4 | 1.5 | 2,015 | 2LO | C | 201 | kd | = | 850 | nM | -6.070581 | BindingDB | Kd=8.5e+2nM,IC50=7121nM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)[NH+]2CCOCC2)cc1Cl | 510.058 | 4.05894 | 66.75 | 8 | 36 | 1 | 6 | 0.387825 |
5btx | 2.1 | 2,015 | CMP | A | 201 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | G8UY02,G8UY02 | lpg1496,lpg1496 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5btx | 2.1 | 2,015 | CMP | B | 201 | kd | = | 280 | uM | -3.552842 | MOAD | Kd=280.0uM | G8UY02 | lpg1496 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5bue | 2.4 | 2,015 | 4V8 | A | 401 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | P28482 | Mitogen-activated protein kinase 1 | O=c1cc(N2CCc3n[nH]c(-c4ccncc4)c3C2)ccn1Cc1ccccc1 | 383.455 | 3.2444 | 66.81 | 4 | 29 | 1 | 5 | 0.587494 |
5bui | 2.12 | 2,015 | 4V9 | A | 402 | ic50 | = | 0.089 | uM | -7.05061 | MOAD | ic50=0.089uM | P28482 | Mitogen-activated protein kinase 1 | Fc1ccc(-c2[nH]nc3c2CN(c2ccccn2)CC3)cc1 | 294.333 | 3.1735 | 44.81 | 2 | 22 | 1 | 3 | 0.789289 |
5buj | 1.85 | 2,015 | 4VB | A | 401 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P28482 | Mitogen-activated protein kinase 1 | O=c1cc(N2CCc3n[nH]c(-c4ccncc4)c3C2)cc[nH]1 | 293.33 | 1.7227 | 77.67 | 2 | 22 | 2 | 4 | 0.753959 |
5bv3 | 2.25 | 2,015 | M7G | A | 401 | kd | = | 68 | nM | -7.167491 | MOAD | Kd=68.0nM | Q06151,Q06151 | m7GpppX diphosphatase,m7GpppX diphosphatase | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 455.213 | -4.9192 | 252.05 | 6 | 29 | 4 | 14 | 0.235541 |
5bv3 | 2.25 | 2,015 | M7G | C | 401 | kd | = | 68 | nM | -7.167491 | MOAD | Kd=68.0nM | Q06151,Q06151 | m7GpppX diphosphatase,m7GpppX diphosphatase | C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 455.213 | -4.9192 | 252.05 | 6 | 29 | 4 | 14 | 0.235541 |
5bv6 | 1.94 | 2,016 | 35G | A | 501 | kd | = | 31 | nM | -7.508638 | MOAD | Kd=31.0nM | Q13237 | cGMP-dependent protein kinase 2 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
5bvb | 2.06 | 2,015 | DOG | A | 201 | kd | = | 0.498 | uM | -6.302771 | MOAD | Kd=0.498uM | null | null | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
5bvb | 2.06 | 2,015 | DOG | B | 201 | kd | = | 0.498 | uM | -6.302771 | MOAD | Kd=0.498uM | null | null | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
5bvb | 2.06 | 2,015 | DOG | C | 201 | kd | = | 0.498 | uM | -6.302771 | MOAD | Kd=0.498uM | null | null | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
5bvb | 2.06 | 2,015 | DOG | D | 201 | kd | = | 0.498 | uM | -6.302771 | MOAD | Kd=0.498uM | null | null | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 390.52 | 2.5751 | 86.99 | 1 | 28 | 3 | 5 | 0.59924 |
5bvd | 1.9 | 2,015 | 4VF | A | 401 | ic50 | = | 0.16 | nM | -9.79588 | MOAD | ic50=0.16nM | P28482 | Mitogen-activated protein kinase 1 | O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)cn2CCN1[C@H](CO)c1cccc(Cl)c1 | 467.957 | 3.3788 | 92.51 | 6 | 33 | 2 | 7 | 0.577047 |
5bve | 2.0 | 2,015 | 4VG | A | 401 | ic50 | = | 0.01 | nM | -11 | MOAD | ic50=0.01nM | P28482 | Mitogen-activated protein kinase 1 | O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1 | 481.984 | 3.7689 | 92.51 | 6 | 34 | 2 | 7 | 0.556475 |
5bvf | 1.9 | 2,015 | 4VJ | A | 401 | ic50 | = | 0.19 | nM | -9.721246 | MOAD | ic50=0.19nM | P28482 | Mitogen-activated protein kinase 1 | O=C1c2cc(-c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1 | 481.984 | 3.5033 | 103.51 | 6 | 34 | 3 | 7 | 0.497558 |
5bvk | 2.29 | 2,015 | 4VC | A | 1007 | ic50 | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM | Q08345 | Epithelial discoidin domain-containing receptor 1 | O=C(NCc1cccnc1)Nc1ccccc1Cl | 261.712 | 3.0567 | 54.02 | 3 | 18 | 2 | 2 | 0.892211 |
5bvw | 1.94 | 2,015 | 1N1 | A | 1009 | kd | = | 0.69 | nM | -9.161151 | BindingDB | Kd=0.69nM,IC50=4.8nM | Q08345 | Epithelial discoidin domain-containing receptor 1 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
5bw4 | 2.1 | 2,016 | SAM | A | 301 | kd | = | 68 | uM | -4.167491 | MOAD | Kd=68.0uM | C7Q5P8 | 16S rRNA (adenine(1408)-N(1))-methyltransferase | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5bw4 | 2.1 | 2,016 | SAM | B | 301 | kd | = | 68 | uM | -4.167491 | MOAD | Kd=68.0uM | C7Q5P8 | 16S rRNA (adenine(1408)-N(1))-methyltransferase | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
5bwc | 2.45 | 2,015 | HBP | A | 603 | ki | = | 0.061 | uM | -7.21467 | MOAD | Ki=0.061uM | P04058 | Acetylcholinesterase | O/N=C/c1cccc[n+]1CCCCCCC[n+]1ccccc1/C=N/O | 342.443 | 2.5285 | 72.94 | 10 | 25 | 2 | 4 | 0.228904 |
5bwr | 2.2 | 2,015 | 4VT | A | 402 | ic50 | = | 25 | uM | -4.60206 | MOAD | ic50=25.0uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | N#Cc1cnn2c(=O)cc(Cc3ccccc3)[nH]c12 | 250.261 | 1.48508 | 73.95 | 2 | 19 | 1 | 4 | 0.7483 |
5bwr | 2.2 | 2,015 | 4VT | B | 402 | ic50 | = | 25 | uM | -4.60206 | MOAD | ic50=25.0uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | N#Cc1cnn2c(=O)cc(Cc3ccccc3)[nH]c12 | 250.261 | 1.48508 | 73.95 | 2 | 19 | 1 | 4 | 0.7483 |
5bwt | 2.2 | 2,015 | 4VS | A | 402 | ic50 | <= | 630,957 | nM | -3.2 | BindingDB | IC50=<630957nM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CCc1cc(=O)n2nc(C)c(C#N)c2[nH]1 | 202.217 | 0.7651 | 73.95 | 1 | 15 | 1 | 4 | 0.741587 |
5bwt | 2.2 | 2,015 | 4VS | B | 402 | ic50 | <= | 630,957 | nM | -3.2 | BindingDB | IC50=<630957nM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CCc1cc(=O)n2nc(C)c(C#N)c2[nH]1 | 202.217 | 0.7651 | 73.95 | 1 | 15 | 1 | 4 | 0.741587 |
5bwu | 2.17 | 2,015 | 4VR | A | 402 | ic50 | = | 0.63 | uM | -6.200659 | MOAD | ic50=0.63uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3)nc2[nH]1 | 362.231 | 2.7447 | 75.08 | 5 | 22 | 2 | 5 | 0.732001 |
5bwu | 2.17 | 2,015 | 4VR | B | 402 | ic50 | = | 0.63 | uM | -6.200659 | MOAD | ic50=0.63uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3)nc2[nH]1 | 362.231 | 2.7447 | 75.08 | 5 | 22 | 2 | 5 | 0.732001 |
5bwv | 1.86 | 2,015 | 775 | A | 402 | ic50 | = | 79 | nM | -7.102373 | MOAD | ic50=79.0nM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1 | 341.802 | 3.11228 | 85.98 | 5 | 24 | 2 | 5 | 0.746197 |
5bwv | 1.86 | 2,015 | 775 | B | 402 | ic50 | = | 79 | nM | -7.102373 | MOAD | ic50=79.0nM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1 | 341.802 | 3.11228 | 85.98 | 5 | 24 | 2 | 5 | 0.746197 |
5bww | 1.82 | 2,015 | 4W6 | A | 402 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CCCc1cc(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2[nH]1 | 313.361 | 1.01168 | 94.26 | 4 | 23 | 1 | 5 | 0.911177 |
5bww | 1.82 | 2,015 | 4W6 | B | 402 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CCCc1cc(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2[nH]1 | 313.361 | 1.01168 | 94.26 | 4 | 23 | 1 | 5 | 0.911177 |
5bwx | 1.703 | 2,015 | 4W4 | A | 402 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CCCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2[nH]1 | 373.819 | 3.64148 | 85.98 | 6 | 26 | 2 | 5 | 0.69026 |
5bwx | 1.703 | 2,015 | 4W4 | B | 402 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CCCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2[nH]1 | 373.819 | 3.64148 | 85.98 | 6 | 26 | 2 | 5 | 0.69026 |
5bx3 | 1.96 | 2,016 | NOJ | A | 901 | ki | = | 0.13 | uM | -6.886057 | MOAD | Ki=0.13uM | F6BL85 | beta-glucosidase | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
5bx4 | 1.65 | 2,016 | GIM | A | 901 | ki | = | 0.34 | uM | -6.468521 | MOAD | Ki=0.34uM | F6BL85 | beta-glucosidase | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]cc[n+]21 | 201.202 | -2.3956 | 100.59 | 1 | 14 | 5 | 4 | 0.32703 |
5bx5 | 1.85 | 2,016 | BGC | A | 901 | ki | = | 4 | mM | -2.39794 | MOAD | Ki=4.0mM | F6BL85 | beta-glucosidase | 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 |
5bxj | 1.24 | 2,016 | NPO | A | 201 | kd | = | 0.000227 | M | -3.643974 | MOAD | Kd=0.000227M | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | O=[N+]([O-])c1ccc(O)cc1 | 139.11 | 1.3004 | 63.37 | 1 | 10 | 1 | 3 | 0.470728 |
5bxv | 2.1 | 2,015 | MGP | A | 301 | kd | = | 10 | nM | -8 | BindingDB | Kd=10nM | P63073 | Eukaryotic translation initiation factor 4E | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 534.184 | -5.4342 | 301.41 | 8 | 33 | 4 | 17 | 0.181306 |
5bxv | 2.1 | 2,015 | MGP | C | 301 | kd | = | 10 | nM | -8 | BindingDB | Kd=10nM | P63073,Q13541 | Eukaryotic translation initiation factor 4E,Eukaryotic translation initiation factor 4E-binding protein 1 | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 534.184 | -5.4342 | 301.41 | 8 | 33 | 4 | 17 | 0.181306 |
5byi | 1.15 | 2,015 | 4WA | A | 303 | ki | = | 30.7 | nM | -7.512862 | MOAD | Ki=30.7nM | P00918 | Carbonic anhydrase 2 | Nc1ccc(N=Nc2ccc(S(N)(=O)=O)cc2)cc1 | 276.321 | 2.3316 | 110.9 | 3 | 19 | 2 | 5 | 0.662362 |
5byy | 2.79 | 2,016 | 4WG | A | 401 | kd | = | 80 | nM | -7.09691 | BindingDB | Kd=80nM,IC50=300nM | Q13164 | Mitogen-activated protein kinase 7 | CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | 474.565 | 3.9379 | 94.06 | 5 | 35 | 2 | 8 | 0.57445 |
5byz | 1.65 | 2,016 | 4WE | A | 401 | ic50 | = | 0.042 | uM | -7.376751 | MOAD | ic50=0.042uM | Q13164 | Mitogen-activated protein kinase 7 | Cc1ncc(-c2nc(Nc3ccc(C(=O)NCC[NH+]4CCCCC4)cc3)ncc2F)n1C(C)C | 466.585 | 2.91072 | 89.17 | 8 | 34 | 3 | 6 | 0.475119 |
5c03 | 1.9 | 2,015 | AGS | A | 901 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]1O | 521.234 | -2.7766 | 267.72 | 8 | 31 | 5 | 16 | 0.219824 |
5c03 | 1.9 | 2,015 | AGS | B | 901 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | P29597,P29597 | Non-receptor tyrosine-protein kinase TYK2,Non-receptor tyrosine-protein kinase TYK2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]1O | 521.234 | -2.7766 | 267.72 | 8 | 31 | 5 | 16 | 0.219824 |
5c0k | 2.2 | 2,015 | 4WK | A | 404 | ic50 | = | 1,200 | uM | -2.920819 | MOAD | ic50=1200.0uM | P98170 | E3 ubiquitin-protein ligase XIAP | CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(N)=O | 188.251 | -1.7571 | 99.83 | 4 | 13 | 3 | 2 | 0.486766 |
5c1w | 1.7 | 2,015 | 4XS | A | 803 | ki | = | 8.7 | uM | -5.060481 | MOAD | Ki=8.7uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1c(Cl)nc(C2CC2)nc1Cl | 203.072 | 2.96922 | 25.78 | 1 | 12 | 0 | 2 | 0.655357 |
5c26 | 1.95 | 2,015 | 50H | A | 701 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P43405 | Tyrosine-protein kinase SYK | COc1ccc(Nc2nc(-c3cccc(C(N)=O)c3)cn3ccnc23)cc1OC | 389.415 | 3.256 | 103.77 | 6 | 29 | 2 | 7 | 0.524577 |
5c28 | 1.56 | 2,015 | 4XV | A | 803 | ki | = | 2.2 | uM | -5.657577 | MOAD | Ki=2.2uM | Q9Y233,Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1c(N)nc(C2CC2)nc1Cl | 183.642 | 1.89802 | 51.8 | 1 | 12 | 1 | 3 | 0.677018 |
5c29 | 2.05 | 2,015 | 4XY | A | 803 | ki | = | 880 | nM | -6.055517 | MOAD | Ki=880.0nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CCCNc1nc(C2CC2)nc(Cl)c1C | 225.723 | 3.13772 | 37.81 | 4 | 15 | 1 | 3 | 0.800494 |
5c2a | 2.0 | 2,015 | 4Y2 | A | 803 | ki | = | 4.8 | nM | -8.318759 | MOAD | Ki=4.8nM | 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(CNc2nc(C3CC3)nc(Cl)c2C)s1 | 308.838 | 4.00126 | 50.7 | 4 | 20 | 1 | 5 | 0.867334 |
5c2a | 2.0 | 2,015 | 4Y2 | B | 803 | ki | = | 4.8 | nM | -8.318759 | MOAD | Ki=4.8nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1nc(C)c(CNc2nc(C3CC3)nc(Cl)c2C)s1 | 308.838 | 4.00126 | 50.7 | 4 | 20 | 1 | 5 | 0.867334 |
5c2e | 2.1 | 2,015 | 4Y1 | B | 803 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1nc(C)c(CNc2nc(OCCc3ccccn3)nc(Cl)c2C)s1 | 389.912 | 4.14036 | 72.82 | 7 | 26 | 1 | 7 | 0.612003 |
5c2h | 2.09 | 2,015 | 4XU | B | 803 | ki | = | 0.0082 | nM | -11.086186 | MOAD | Ki=0.0082nM | 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(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1 | 453.999 | 5.68366 | 72.82 | 8 | 31 | 1 | 7 | 0.272925 |
5c37 | 2.3 | 2,016 | 4XN | A | 2202 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P49327 | Fatty acid synthase | Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21 | 467.573 | 3.6202 | 70.8 | 5 | 35 | 0 | 5 | 0.575519 |
5c37 | 2.3 | 2,016 | 4XN | C | 2203 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P49327,P49327 | Fatty acid synthase,Fatty acid synthase | Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21 | 467.573 | 3.6202 | 70.8 | 5 | 35 | 0 | 5 | 0.575519 |
5c3k | 2.02 | 2,015 | 4XF | A | 402 | ic50 | = | 110 | uM | -3.958607 | MOAD | ic50=110.0uM | P98170 | E3 ubiquitin-protein ligase XIAP | C[C@H]([NH3+])C(=O)Nc1cccc(N)n1 | 181.219 | -0.7673 | 95.65 | 2 | 13 | 3 | 3 | 0.558815 |
5c3p | 2.1 | 2,015 | AKG | A | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3p | 2.1 | 2,015 | AKG | B | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3p | 2.1 | 2,015 | AKG | C | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3p | 2.1 | 2,015 | AKG | D | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3q | 2.05 | 2,015 | AKG | A | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3q | 2.05 | 2,015 | TDR | A | 403 | kd | = | 32 | uM | -4.49485 | MOAD | Kd=32.0uM | Q7RYZ9,Q7RYZ9 | Thymine dioxygenase,Thymine dioxygenase | Cc1c[nH]c(=O)[nH]c1=O | 126.115 | -0.62838 | 65.72 | 0 | 9 | 2 | 2 | 0.485781 |
5c3q | 2.05 | 2,015 | AKG | B | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3q | 2.05 | 2,015 | TDR | B | 403 | kd | = | 32 | uM | -4.49485 | MOAD | Kd=32.0uM | Q7RYZ9,Q7RYZ9 | Thymine dioxygenase,Thymine dioxygenase | Cc1c[nH]c(=O)[nH]c1=O | 126.115 | -0.62838 | 65.72 | 0 | 9 | 2 | 2 | 0.485781 |
5c3q | 2.05 | 2,015 | TDR | C | 403 | kd | = | 32 | uM | -4.49485 | MOAD | Kd=32.0uM | Q7RYZ9 | Thymine dioxygenase | Cc1c[nH]c(=O)[nH]c1=O | 126.115 | -0.62838 | 65.72 | 0 | 9 | 2 | 2 | 0.485781 |
5c3q | 2.05 | 2,015 | AKG | C | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3q | 2.05 | 2,015 | AKG | D | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3q | 2.05 | 2,015 | TDR | D | 403 | kd | = | 32 | uM | -4.49485 | MOAD | Kd=32.0uM | Q7RYZ9 | Thymine dioxygenase | Cc1c[nH]c(=O)[nH]c1=O | 126.115 | -0.62838 | 65.72 | 0 | 9 | 2 | 2 | 0.485781 |
5c3r | 2.35 | 2,015 | HMU | A | 403 | kd | = | 30.5 | uM | -4.5157 | MOAD | Kd=30.5uM | Q7RYZ9,Q7RYZ9 | Thymine dioxygenase,Thymine dioxygenase | O=c1[nH]cc(CO)c(=O)[nH]1 | 142.114 | -1.4445 | 85.95 | 1 | 10 | 3 | 3 | 0.448297 |
5c3r | 2.35 | 2,015 | AKG | A | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3r | 2.35 | 2,015 | AKG | B | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3r | 2.35 | 2,015 | HMU | B | 403 | kd | = | 30.5 | uM | -4.5157 | MOAD | Kd=30.5uM | Q7RYZ9,Q7RYZ9 | Thymine dioxygenase,Thymine dioxygenase | O=c1[nH]cc(CO)c(=O)[nH]1 | 142.114 | -1.4445 | 85.95 | 1 | 10 | 3 | 3 | 0.448297 |
5c3r | 2.35 | 2,015 | AKG | C | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3r | 2.35 | 2,015 | HMU | C | 403 | kd | = | 30.5 | uM | -4.5157 | MOAD | Kd=30.5uM | Q7RYZ9 | Thymine dioxygenase | O=c1[nH]cc(CO)c(=O)[nH]1 | 142.114 | -1.4445 | 85.95 | 1 | 10 | 3 | 3 | 0.448297 |
5c3r | 2.35 | 2,015 | AKG | D | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3r | 2.35 | 2,015 | HMU | D | 403 | kd | = | 30.5 | uM | -4.5157 | MOAD | Kd=30.5uM | Q7RYZ9 | Thymine dioxygenase | O=c1[nH]cc(CO)c(=O)[nH]1 | 142.114 | -1.4445 | 85.95 | 1 | 10 | 3 | 3 | 0.448297 |
5c3s | 2.15 | 2,015 | AKG | A | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3s | 2.15 | 2,015 | FYU | A | 403 | kd | = | 108 | uM | -3.966576 | MOAD | Kd=108.0uM | Q7RYZ9,Q7RYZ9 | Thymine dioxygenase,Thymine dioxygenase | O=Cc1c[nH]c(=O)[nH]c1=O | 140.098 | -1.1243 | 82.79 | 1 | 10 | 2 | 3 | 0.484245 |
5c3s | 2.15 | 2,015 | AKG | B | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3s | 2.15 | 2,015 | FYU | B | 404 | kd | = | 108 | uM | -3.966576 | MOAD | Kd=108.0uM | Q7RYZ9,Q7RYZ9 | Thymine dioxygenase,Thymine dioxygenase | O=Cc1c[nH]c(=O)[nH]c1=O | 140.098 | -1.1243 | 82.79 | 1 | 10 | 2 | 3 | 0.484245 |
5c3s | 2.15 | 2,015 | AKG | C | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3s | 2.15 | 2,015 | FYU | C | 404 | kd | = | 108 | uM | -3.966576 | MOAD | Kd=108.0uM | Q7RYZ9 | Thymine dioxygenase | O=Cc1c[nH]c(=O)[nH]c1=O | 140.098 | -1.1243 | 82.79 | 1 | 10 | 2 | 3 | 0.484245 |
5c3s | 2.15 | 2,015 | AKG | D | 402 | kd | = | 34.4 | uM | -4.463442 | MOAD | Kd=34.4uM | Q7RYZ9 | Thymine dioxygenase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c3s | 2.15 | 2,015 | FYU | D | 404 | kd | = | 108 | uM | -3.966576 | MOAD | Kd=108.0uM | Q7RYZ9 | Thymine dioxygenase | O=Cc1c[nH]c(=O)[nH]c1=O | 140.098 | -1.1243 | 82.79 | 1 | 10 | 2 | 3 | 0.484245 |
5c4l | 2.35 | 2,016 | SIS | B | 401 | kd | = | 2.3 | uM | -5.638272 | MOAD | Kd=2.3uM | O68183 | APH(2'')-Id | C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O | 452.573 | -7.7449 | 224.78 | 6 | 31 | 8 | 7 | 0.193907 |
5c4o | 2.24 | 2,015 | 4F1 | A | 601 | ic50 | = | 6.1 | nM | -8.21467 | MOAD | ic50=6.1nM | P51449 | Nuclear receptor ROR-gamma | O=C([O-])c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1 | 443.788 | 4.4275 | 75.02 | 3 | 31 | 0 | 5 | 0.469296 |
5c4s | 2.23 | 2,015 | 4Y5 | A | 601 | ic50 | = | 3.8 | nM | -8.420216 | MOAD | ic50=3.8nM | P51449 | Nuclear receptor ROR-gamma | O=C([O-])c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1 | 479.768 | 4.7057 | 75.02 | 3 | 33 | 0 | 5 | 0.399009 |
5c4t | 1.77 | 2,015 | 4Y6 | A | 601 | ic50 | = | 21.8 | nM | -7.661544 | MOAD | ic50=21.8nM | P51449 | Nuclear receptor ROR-gamma | C[C@@]1(C(=O)[O-])CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1 | 479.837 | 4.8596 | 75.02 | 3 | 33 | 0 | 5 | 0.502773 |
5c4u | 2.08 | 2,015 | 4Y7 | A | 601 | ic50 | = | 1.9 | nM | -8.721246 | MOAD | ic50=1.9nM | P51449 | Nuclear receptor ROR-gamma | O=C([O-])c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)cc1O | 478.765 | 3.6672 | 108.14 | 3 | 33 | 1 | 7 | 0.450132 |
5c5a | 1.146 | 2,016 | NUT | A | 201 | kd | = | 700 | nM | -6.154902 | BindingDB | IC50=90nM,Ki=36nM,Kd=700nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 | 581.5 | 5.8858 | 83.47 | 6 | 40 | 1 | 5 | 0.394015 |
5c5a | 1.146 | 2,016 | NUT | B | 201 | kd | = | 700 | nM | -6.154902 | BindingDB | IC50=90nM,Ki=36nM,Kd=700nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 | 581.5 | 5.8858 | 83.47 | 6 | 40 | 1 | 5 | 0.394015 |
5c5h | 2.401 | 2,015 | 4YB | A | 502 | kd | = | 394 | nM | -6.404504 | MOAD | Kd=394.0nM | P37353 | 2-succinylbenzoate--CoA ligase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2C(=O)[O-])[C@@H](O)[C@H]1O | 549.498 | -2.5681 | 248.98 | 10 | 38 | 4 | 15 | 0.189822 |
5c5h | 2.401 | 2,015 | 4YB | B | 503 | kd | = | 394 | nM | -6.404504 | MOAD | Kd=394.0nM | P37353 | 2-succinylbenzoate--CoA ligase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2C(=O)[O-])[C@@H](O)[C@H]1O | 549.498 | -2.5681 | 248.98 | 10 | 38 | 4 | 15 | 0.189822 |
5c5p | 1.75 | 2,015 | 0E0 | A | 1202 | ic50 | <= | 60 | nM | -7.221849 | BindingDB | IC50=<60nM,EC50=341nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | CC(C)(CO)[C@H]1Cc2[nH]c(=O)c3ccccc3c2CO1 | 273.332 | 1.9879 | 62.32 | 2 | 20 | 2 | 3 | 0.879271 |
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