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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5lvn | 1.379 | 2,016 | ADN | A | 402 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | O15530 | 3-phosphoinositide-dependent protein kinase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
5lvq | 2.05 | 2,016 | 2LX | A | 904 | kd | = | 73 | uM | -4.136677 | MOAD | Kd=73.0uM | Q92831 | Histone acetyltransferase KAT2B | CNC(=O)c1ccccc1OC1CCOCC1 | 235.283 | 1.604 | 47.56 | 3 | 17 | 1 | 3 | 0.865358 |
5lvr | 2.05 | 2,016 | 78Y | A | 904 | kd | = | 250 | uM | -3.60206 | MOAD | Kd=250.0uM | Q92831,Q92831 | Histone acetyltransferase KAT2B,Histone acetyltransferase KAT2B | Cc1nn(-c2ccccc2)nc1C(N)=O | 202.217 | 0.67462 | 73.8 | 2 | 15 | 1 | 4 | 0.777501 |
5lvv | 2.54 | 2,017 | UDP | A | 1201 | ic50 | = | 1,800 | nM | -5.744727 | BindingDB | IC50=1800nM | O15294 | UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 401.137 | -4.5139 | 226.33 | 6 | 25 | 3 | 13 | 0.383169 |
5lw9 | 2.3 | 2,016 | 5UJ | A | 808 | ic50 | = | 14 | nM | -7.853872 | BindingDB | IC50=14nM | Q9UGL1 | Lysine-specific demethylase 5B,Lysine-specific demethylase 5B | O=c1[nH]cnc2c(-n3cc(CC[N@H+]4CC[C@H](c5cc(Cl)cc(Cl)c5)CC4)cn3)nccc12 | 470.384 | 2.8156 | 80.9 | 5 | 32 | 2 | 5 | 0.470322 |
5lwd | 1.23 | 2,016 | 79E | E | 411 | kd | = | 0.57 | uM | -6.244125 | MOAD | Kd=0.57uM | P00800 | Thermolysin | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(N)=O | 469.499 | 1.4442 | 162.68 | 13 | 32 | 4 | 6 | 0.317665 |
5lwe | 2.8 | 2,016 | 79K | A | 401 | ki | = | 3.7 | nM | -8.431798 | BindingDB | IC50=2.8nM,Ki=3.7nM | P51686 | C-C chemokine receptor type 9 | CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 | 444.94 | 4.3027 | 90.18 | 5 | 30 | 1 | 4 | 0.360546 |
5lwe | 2.8 | 2,016 | 79K | B | 401 | ki | = | 3.7 | nM | -8.431798 | BindingDB | IC50=2.8nM,Ki=3.7nM | P51686 | C-C chemokine receptor type 9 | CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 | 444.94 | 4.3027 | 90.18 | 5 | 30 | 1 | 4 | 0.360546 |
5lwm | 1.55 | 2,016 | 79T | A | 1201 | kd | = | 0.00134 | uM | -8.872895 | MOAD | Kd=0.00134uM | P52333 | Tyrosine-protein kinase JAK3 | CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1 | 428.496 | 4.67298 | 103.74 | 4 | 32 | 1 | 6 | 0.375606 |
5lwn | 1.6 | 2,016 | 79R | A | 1208 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | P52333 | Tyrosine-protein kinase JAK3 | C[C@@H]1CCCC[C@@H]1n1c(-c2ccc(C=C(C#N)C(=O)N(C)C)o2)nc2cnc3[nH]ccc3c21 | 442.523 | 4.91898 | 103.74 | 4 | 33 | 1 | 6 | 0.356844 |
5lwp | 2.4 | 2,016 | 79U | A | 601 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | P51449 | Nuclear receptor ROR-gamma | CN(C)C(=O)c1ccc2c(c1)c(Oc1c(Cl)cccc1C(F)(F)F)nn2-c1ccc(C(=O)[O-])cc1 | 502.856 | 4.5553 | 87.49 | 5 | 35 | 0 | 6 | 0.399241 |
5lx6 | 1.25 | 2,017 | 78P | A | 1101 | ic50 | = | 1,900 | nM | -5.721246 | MOAD | ic50=1900.0nM | Q53GL7 | Poly [ADP-ribose] polymerase 10 | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
5lx6 | 1.25 | 2,017 | 78P | B | 1101 | ic50 | = | 1,900 | nM | -5.721246 | MOAD | ic50=1900.0nM | Q53GL7 | Poly [ADP-ribose] polymerase 10 | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
5lxc | 2.15 | 2,016 | 7AA | A | 501 | ic50 | = | 10.8 | nM | -7.966576 | MOAD | ic50=10.8nM | Q92630,Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2,Dual specificity tyrosine-phosphorylation-regulated kinase 2 | COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 | 404.282 | 5.26167 | 83.78 | 3 | 26 | 2 | 7 | 0.359441 |
5lxc | 2.15 | 2,016 | 7AA | B | 501 | ic50 | = | 10.8 | nM | -7.966576 | MOAD | ic50=10.8nM | Q92630,Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2,Dual specificity tyrosine-phosphorylation-regulated kinase 2 | COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 | 404.282 | 5.26167 | 83.78 | 3 | 26 | 2 | 7 | 0.359441 |
5lxp | 2.07 | 2,016 | 7AG | A | 1901 | ic50 | = | 0.76 | uM | -6.119186 | MOAD | ic50=0.76uM | Q460N5,Q460N5 | Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14 | C[C@@H](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(C(N)=O)c2)nn1)c1ccccc1 | 448.527 | 2.6059 | 132 | 11 | 33 | 3 | 6 | 0.414791 |
5lxp | 2.07 | 2,016 | 7AG | B | 1901 | ic50 | = | 0.76 | uM | -6.119186 | MOAD | ic50=0.76uM | Q460N5,Q460N5 | Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14 | C[C@@H](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(C(N)=O)c2)nn1)c1ccccc1 | 448.527 | 2.6059 | 132 | 11 | 33 | 3 | 6 | 0.414791 |
5lxs | 2.2 | 2,017 | 7AO | B | 504 | kd | = | 0 | M | -7.968483 | MOAD | Ka=93000000.0M^-1 | Q6B856 | Tubulin beta-2B chain | C=CC=C[C@H](C)[C@H](OC(=O)NCCCNC(=O)c1cccc(N=[N+]=N)c1)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O)[C@@H](C)C=C[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C | 797.027 | 5.92977 | 224.96 | 22 | 57 | 7 | 11 | 0.018416 |
5lxs | 2.2 | 2,017 | 7AO | D | 503 | kd | = | 0 | M | -7.968483 | MOAD | Ka=93000000.0M^-1 | Q6B856 | Tubulin beta-2B chain | C=CC=C[C@H](C)[C@H](OC(=O)NCCCNC(=O)c1cccc(N=[N+]=N)c1)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O)[C@@H](C)C=C[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C | 797.027 | 5.92977 | 224.96 | 22 | 57 | 7 | 11 | 0.018416 |
5lxt | 1.9 | 2,017 | 7AK | B | 505 | kd | = | 0 | M | -9.940516 | MOAD | Ka=8720000000.0M^-1 | Q6B856 | Tubulin beta-2B chain | C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C | 593.802 | 4.2969 | 159.54 | 16 | 42 | 5 | 8 | 0.100633 |
5lxt | 1.9 | 2,017 | 7AK | D | 503 | kd | = | 0 | M | -9.940516 | MOAD | Ka=8720000000.0M^-1 | Q6B856 | Tubulin beta-2B chain | C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C | 593.802 | 4.2969 | 159.54 | 16 | 42 | 5 | 8 | 0.100633 |
5ly7 | 3.1 | 2,017 | NOK | A | 402 | ki | = | 300 | nM | -6.522879 | BindingDB | Ki=300nM | Q9HZK0 | Beta-hexosaminidase | CC(=O)N[C@H]1C[NH2+][C@H](CO)[C@@H](O)[C@@H]1O | 205.234 | -3.8492 | 106.4 | 2 | 14 | 5 | 4 | 0.318026 |
5ly7 | 3.1 | 2,017 | NOK | B | 402 | ki | = | 300 | nM | -6.522879 | BindingDB | Ki=300nM | Q9HZK0 | Beta-hexosaminidase | CC(=O)N[C@H]1C[NH2+][C@H](CO)[C@@H](O)[C@@H]1O | 205.234 | -3.8492 | 106.4 | 2 | 14 | 5 | 4 | 0.318026 |
5lyh | 2.17 | 2,016 | 7B8 | A | 1901 | ic50 | = | 0.49 | uM | -6.309804 | MOAD | ic50=0.49uM | Q460N5,Q460N5 | Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14 | NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCNS(=O)(=O)c3cccc(C(=O)[O-])c3)nn2)c1 | 556.581 | -1.2034 | 218.3 | 14 | 39 | 4 | 10 | 0.186987 |
5lyh | 2.17 | 2,016 | 7B8 | B | 1901 | ic50 | = | 0.49 | uM | -6.309804 | MOAD | ic50=0.49uM | Q460N5,Q460N5 | Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14 | NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCNS(=O)(=O)c3cccc(C(=O)[O-])c3)nn2)c1 | 556.581 | -1.2034 | 218.3 | 14 | 39 | 4 | 10 | 0.186987 |
5lyj | 2.397 | 2,017 | 7BA | B | 503 | ki | = | 180 | nM | -6.744727 | BindingDB | IC50=1200nM,Ki=180nM | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O | 316.353 | 3.597 | 57.15 | 6 | 23 | 1 | 5 | 0.825298 |
5lyj | 2.397 | 2,017 | 7BA | D | 503 | ki | = | 180 | nM | -6.744727 | BindingDB | IC50=1200nM,Ki=180nM | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O | 316.353 | 3.597 | 57.15 | 6 | 23 | 1 | 5 | 0.825298 |
5lyw | 1.69 | 2,017 | 7BH | A | 501 | ic50 | = | 0.7 | uM | -6.154902 | MOAD | ic50=0.7uM | P50579 | Methionine aminopeptidase 2 | Cc1ccccc1OC[C@H]1CCCN1c1ncnc2nc[nH]c12 | 309.373 | 2.70912 | 66.93 | 4 | 23 | 1 | 5 | 0.802382 |
5lyx | 1.9 | 2,017 | 7BF | A | 501 | ic50 | = | 0.038 | uM | -7.420216 | MOAD | ic50=0.038uM | P50579 | Methionine aminopeptidase 2 | c1cc(OC[C@H]2CCCN2c2ccnc3ncnn23)c2ccncc2c1 | 346.394 | 2.7203 | 68.44 | 4 | 26 | 0 | 7 | 0.565893 |
5lyy | 2.17 | 2,016 | 7BJ | A | 501 | ic50 | = | 14 | uM | -4.853872 | MOAD | ic50=14.0uM | Q13093 | Platelet-activating factor acetylhydrolase | O=C1NC2(CCCCC2)C(=O)N1CCOc1ccc(F)cc1 | 306.337 | 2.4592 | 58.64 | 4 | 22 | 1 | 3 | 0.869374 |
5lz2 | 2.1 | 2,016 | 7BX | A | 503 | ic50 | ~ | 1 | mM | -3 | MOAD | ic50~1.0mM | Q13093 | Platelet-activating factor acetylhydrolase | N#Cc1cccc(S(=O)(=O)NC2CC2)c1 | 222.269 | 0.99898 | 69.96 | 3 | 15 | 1 | 3 | 0.828957 |
5lz4 | 2.07 | 2,016 | 7BW | A | 503 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | Q13093 | Platelet-activating factor acetylhydrolase | CC1(C)CC(=O)N(CCOc2ccc(F)c(C#N)c2)C1 | 276.311 | 2.33468 | 53.33 | 4 | 20 | 0 | 3 | 0.847786 |
5lz5 | 2.05 | 2,016 | 7K4 | A | 503 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | Q13093 | Platelet-activating factor acetylhydrolase | C[C@@]1(c2ccccc2)CC(=O)N(CCOc2ccc(F)c(C#N)c2)C1 | 338.382 | 3.26638 | 53.33 | 5 | 25 | 0 | 3 | 0.840687 |
5lz7 | 2.1 | 2,016 | 7BK | A | 502 | kd | = | 0.53 | uM | -6.275724 | MOAD | Kd=0.53uM | Q13093 | Platelet-activating factor acetylhydrolase | C[C@]1(c2ccccc2)CC(=O)N(CCOc2ccc(F)c(C#N)c2)C1 | 338.382 | 3.26638 | 53.33 | 5 | 25 | 0 | 3 | 0.840687 |
5lz8 | 2.11 | 2,016 | 7BP | A | 503 | ic50 | = | 0.98 | uM | -6.008774 | MOAD | ic50=0.98uM | Q13093 | Platelet-activating factor acetylhydrolase | CC(C)(C)[C@@H]1CC(=O)N(CCOc2ccc(F)c(C#N)c2)C1 | 304.365 | 2.97078 | 53.33 | 4 | 22 | 0 | 3 | 0.859043 |
5lz9 | 2.06 | 2,016 | 7BR | A | 503 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | Q13093 | Platelet-activating factor acetylhydrolase | CC1([C@@H]2CC(=O)N(CCOc3ccc(F)c(C#N)c3)C2)CCS(=O)(=O)CC1 | 394.468 | 2.13958 | 87.47 | 5 | 27 | 0 | 5 | 0.763551 |
5m04 | 1.85 | 2,017 | GDP | A | 401 | kd | = | 0.46 | uM | -6.337242 | MOAD | Kd=0.46uM | P42641 | GTPase ObgE/CgtA | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
5m24 | 1.69 | 2,017 | 9CR | A | 501 | kd | = | 148 | nM | -6.829738 | BindingDB | EC50=45nM,Kd=148nM,Ki=20nM,IC50=17nM | P13631 | Retinoic acid receptor gamma | CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
5m2f | 1.503 | 2,017 | UV8 | X | 402 | ic50 | = | 6.1 | uM | -5.21467 | MOAD | ic50=6.1uM | O60218 | Aldo-keto reductase family 1 member B10 | CC(=Cc1ccc(C(=O)[O-])cc1Br)c1ccc2c(c1)C(C)(C)CCC2(C)C | 426.374 | 5.7221 | 40.13 | 3 | 27 | 0 | 2 | 0.589101 |
5m39 | 1.38 | 2,017 | 7EA | A | 201 | ic50 | = | 24,000 | nM | -4.619789 | BindingDB | IC50=24000nM | O60885 | Bromodomain-containing protein 4 | COc1ccc(-c2ccc3nnc(C)n3n2)cc1OC | 270.292 | 2.11692 | 61.54 | 3 | 20 | 0 | 6 | 0.72916 |
5m39 | 1.38 | 2,017 | 7EA | B | 201 | ic50 | = | 24,000 | nM | -4.619789 | BindingDB | IC50=24000nM | O60885 | Bromodomain-containing protein 4 | COc1ccc(-c2ccc3nnc(C)n3n2)cc1OC | 270.292 | 2.11692 | 61.54 | 3 | 20 | 0 | 6 | 0.72916 |
5m3a | 1.65 | 2,017 | 7E7 | A | 303 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | O60885 | Bromodomain-containing protein 4 | Cc1nnc2ccc(-c3cnn(C)c3Oc3ccccc3)nn12 | 306.329 | 2.62552 | 70.13 | 3 | 23 | 0 | 7 | 0.581691 |
5m3z | 1.45 | 2,017 | NLE | A | 402 | ki | = | 0.6 | mM | -3.221849 | MOAD | Ki=0.6mM | A0A0A5P8W7 | Methionine gamma-lyase | CCCC[C@H]([NH3+])C(=O)[O-] | 131.175 | -1.463 | 67.77 | 4 | 9 | 1 | 2 | 0.506187 |
5m42 | 2.2 | 2,017 | FMN | A | 2001 | kd | = | 19.5 | nM | -7.709965 | MOAD | Kd=19.5nM | Q72IB8 | Proline dehydrogenase | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
5m4k | 2.6 | 2,017 | TF3 | A | 401 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | Q15119 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | CC(C)c1ccc(COc2ccc(CC(=O)NCC[NH3+])cc2Cl)cc1 | 361.893 | 2.943 | 65.97 | 8 | 25 | 2 | 2 | 0.758735 |
5m4k | 2.6 | 2,017 | 7F9 | A | 402 | ki | = | 2,170 | nM | -5.66354 | BindingDB | IC50=4460nM,Ki=2170nM | Q15119 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | CCNC(=O)CN(C(=O)c1ccc(O)cc1O)c1ccc(OC)cc1 | 344.367 | 1.8893 | 99.1 | 6 | 25 | 3 | 5 | 0.743117 |
5m4m | 2.4 | 2,017 | 7FW | A | 401 | ki | = | 1.02 | uM | -5.9914 | MOAD | Ki=1.02uM | Q15119 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 | 518.573 | 5.1602 | 106.86 | 7 | 39 | 2 | 6 | 0.308268 |
5m4n | 2.6 | 2,017 | TF3 | A | 402 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | Q15119 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | CC(C)c1ccc(COc2ccc(CC(=O)NCC[NH3+])cc2Cl)cc1 | 361.893 | 2.943 | 65.97 | 8 | 25 | 2 | 2 | 0.758735 |
5m4p | 2.3 | 2,017 | TF3 | A | 402 | ic50 | = | 2,000 | nM | -5.69897 | BindingDB | IC50=2000nM | Q15119 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | CC(C)c1ccc(COc2ccc(CC(=O)NCC[NH3+])cc2Cl)cc1 | 361.893 | 2.943 | 65.97 | 8 | 25 | 2 | 2 | 0.758735 |
5m4q | 1.73 | 2,017 | PRO | A | 504 | ki | = | 0.31 | mM | -3.508638 | MOAD | Ki=0.31mM | P12955,P12955 | Xaa-Pro dipeptidase,Xaa-Pro dipeptidase | O=C([O-])[C@@H]1CCC[NH2+]1 | 115.132 | -2.5379 | 56.74 | 1 | 8 | 1 | 2 | 0.409191 |
5m4q | 1.73 | 2,017 | PRO | B | 504 | ki | = | 0.31 | mM | -3.508638 | MOAD | Ki=0.31mM | P12955,P12955 | Xaa-Pro dipeptidase,Xaa-Pro dipeptidase | O=C([O-])[C@@H]1CCC[NH2+]1 | 115.132 | -2.5379 | 56.74 | 1 | 8 | 1 | 2 | 0.409191 |
5m51 | 1.899 | 2,016 | NU6 | A | 301 | ic50 | = | 19 | uM | -4.721246 | MOAD | ic50=19.0uM | P51955 | Serine/threonine-protein kinase Nek2 | NC(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1 | 366.425 | 3.1545 | 118.81 | 6 | 27 | 3 | 6 | 0.61645 |
5m53 | 1.9 | 2,016 | 7GJ | A | 301 | ic50 | = | 0.62 | uM | -6.207608 | MOAD | ic50=0.62uM | P51955 | Serine/threonine-protein kinase Nek2 | CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 | 394.479 | 3.7574 | 96.03 | 6 | 29 | 2 | 6 | 0.66086 |
5m55 | 2.4 | 2,016 | 7GG | A | 301 | ic50 | = | 0.24 | uM | -6.619789 | MOAD | ic50=0.24uM | P51955 | Serine/threonine-protein kinase Nek2 | CCN(C=Cc1nc(Nc2ccccc2)nc2nc[nH]c12)CC | 308.389 | 3.409 | 69.73 | 6 | 23 | 2 | 5 | 0.730054 |
5m57 | 2.3 | 2,016 | 4SP | A | 301 | ic50 | = | 12 | uM | -4.920819 | MOAD | ic50=12.0uM | P51955 | Serine/threonine-protein kinase Nek2 | NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 | 402.48 | 2.703 | 135.88 | 6 | 28 | 3 | 7 | 0.576467 |
5m5f | 1.33 | 2,017 | 7GR | E | 408 | kd | = | 5.7 | mM | -2.244125 | MOAD | Kd=5.7mM | P00800 | Thermolysin | CC(C)C[C@H](NC(=O)CN[P@@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-] | 413.367 | -0.7059 | 159.72 | 11 | 28 | 3 | 7 | 0.401338 |
5m5q | 2.2 | 2,017 | 7K1 | A | 302 | ic50 | = | 0.09 | uM | -7.045757 | MOAD | ic50=0.09uM | Q92905 | COP9 signalosome complex subunit 5 | Cc1ccc(-c2[nH]c3ncccc3c2CCC(=O)N2CCOC[C@H]2c2nc3ccccc3[nH]2)c(-c2ccccc2)c1 | 541.655 | 6.61432 | 86.9 | 6 | 41 | 2 | 4 | 0.248296 |
5m69 | 1.44 | 2,017 | 7GR | E | 408 | kd | = | 5.7 | mM | -2.244125 | MOAD | Kd=5.7mM | P00800 | Thermolysin | CC(C)C[C@H](NC(=O)CN[P@@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-] | 413.367 | -0.7059 | 159.72 | 11 | 28 | 3 | 7 | 0.401338 |
5m6f | 2.39 | 2,017 | 7HU | A | 403 | ic50 | = | 220 | nM | -6.657577 | MOAD | ic50=220.0nM | P98170 | E3 ubiquitin-protein ligase XIAP | COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccccc3)cc21 | 423.581 | 1.5791 | 62.28 | 6 | 31 | 1 | 4 | 0.766415 |
5m6h | 2.5 | 2,017 | 7J6 | A | 403 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | P98170 | E3 ubiquitin-protein ligase XIAP | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCOCC2)C[NH2+]1 | 492.644 | 0.7915 | 82.59 | 5 | 36 | 1 | 5 | 0.667613 |
5m6m | 2.37 | 2,017 | 7H8 | A | 403 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | P98170 | E3 ubiquitin-protein ligase XIAP | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](CN2CCCC2=O)C[NH2+]1 | 476.645 | 1.5551 | 73.36 | 6 | 35 | 1 | 4 | 0.686842 |
5m6u | 2.85 | 2,017 | 7KA | A | 1101 | ic50 | = | 4.7 | nM | -8.327902 | BindingDB | IC50=4.7nM | O00329 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | C[C@H](Nc1ncnc(N)c1C#N)c1nn2cccc2c(=O)n1-c1ccccc1 | 372.392 | 1.90218 | 126.92 | 4 | 28 | 2 | 9 | 0.559905 |
5m7m | 2.7 | 2,017 | 7HR | A | 907 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | Q13822 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | CCc1nc2ccc(C3CCN(S(=O)(=O)CCC[NH+](C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1 | 585.795 | 3.971 | 75.25 | 10 | 40 | 1 | 7 | 0.304995 |
5m7p | 2.36 | 2,017 | ADP | A | 502 | kd | = | 70 | uM | -4.154902 | MOAD | Kd=70.0uM | C4IRH0,C4IRH0 | Nitrogen assimilation regulatory protein,Nitrogen assimilation regulatory protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
5m7p | 2.36 | 2,017 | ADP | B | 502 | kd | = | 70 | uM | -4.154902 | MOAD | Kd=70.0uM | C4IRH0,C4IRH0 | Nitrogen assimilation regulatory protein,Nitrogen assimilation regulatory protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
5m7s | 2.4 | 2,017 | NHT | A | 1001 | ki | = | 0.9 | nM | -9.045757 | MOAD | Ki=0.9nM | O60502,O60502 | Protein O-GlcNAcase,Protein O-GlcNAcase | CCNC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 249.312 | -3.4131 | 95.92 | 2 | 16 | 5 | 6 | 0.349846 |
5m7s | 2.4 | 2,017 | NHT | B | 1001 | ki | = | 0.9 | nM | -9.045757 | MOAD | Ki=0.9nM | O60502,O60502 | Protein O-GlcNAcase,Protein O-GlcNAcase | CCNC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 249.312 | -3.4131 | 95.92 | 2 | 16 | 5 | 6 | 0.349846 |
5m7u | 2.3 | 2,017 | XHA | A | 1001 | ki | = | 8 | nM | -8.09691 | MOAD | Ki=8.0nM | O60502,O60502 | Protein O-GlcNAcase,Protein O-GlcNAcase | CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@H+]1CCCc1cccc(C(F)(F)F)c1 | 391.41 | -0.8761 | 94.23 | 7 | 27 | 5 | 4 | 0.417563 |
5m7u | 2.3 | 2,017 | XHA | B | 1001 | ki | = | 8 | nM | -8.09691 | MOAD | Ki=8.0nM | O60502,O60502 | Protein O-GlcNAcase,Protein O-GlcNAcase | CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@H+]1CCCc1cccc(C(F)(F)F)c1 | 391.41 | -0.8761 | 94.23 | 7 | 27 | 5 | 4 | 0.417563 |
5m9w | 1.21 | 2,017 | 7GR | A | 412 | kd | = | 5.7 | mM | -2.244125 | MOAD | Kd=5.7mM | P00800 | Thermolysin | CC(C)C[C@H](NC(=O)CN[P@@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-] | 413.367 | -0.7059 | 159.72 | 11 | 28 | 3 | 7 | 0.401338 |
5ma7 | 1.3 | 2,017 | 7K0 | E | 412 | kd | = | 0.336 | mM | -3.473661 | MOAD | Kd=0.336mM | P00800 | Thermolysin | CC(C)C[C@H](NC(=O)[C@H](C[NH3+])N[P@@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-] | 443.417 | -2.0954 | 187.36 | 12 | 30 | 4 | 7 | 0.264467 |
5maf | 2.8 | 2,017 | XIN | A | 403 | kd | = | 4.9 | nM | -8.309804 | BindingDB | Kd=4.9nM,Ki=5.6nM,IC50=43.0nM | Q14680 | Maternal embryonic leucine zipper kinase | COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)C[NH+]2CCN(C)CC2)cc1)c1ccccc1 | 540.644 | 2.1988 | 95.42 | 7 | 40 | 3 | 6 | 0.314327 |
5mam | 2.2 | 2,017 | SRO | 0 | 101 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin A chain,Insulin B chain,Insulin A chain,Insulin B chain,Insulin B chain,Insulin A chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | 2 | 101 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308 | Insulin B chain,Insulin A chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | 3 | 103 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308,P01308,P01308 | Insulin B chain,Insulin A chain,Insulin B chain,Insulin A chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | C | 101 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308 | Insulin A chain,Insulin B chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | E | 101 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin A chain,Insulin B chain,Insulin B chain,Insulin A chain,Insulin A chain,Insulin B chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | G | 101 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin B chain,Insulin A chain,Insulin A chain,Insulin B chain,Insulin A chain,Insulin B chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | I | 101 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin A chain,Insulin A chain,Insulin B chain,Insulin B chain,Insulin B chain,Insulin A chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | K | 101 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308,P01308,P01308 | Insulin B chain,Insulin B chain,Insulin A chain,Insulin A chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | M | 101 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308,P01308,P01308 | Insulin A chain,Insulin A chain,Insulin B chain,Insulin B chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | O | 101 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin B chain,Insulin A chain,Insulin A chain,Insulin B chain,Insulin A chain,Insulin B chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | Q | 101 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin A chain,Insulin A chain,Insulin B chain,Insulin B chain,Insulin B chain,Insulin A chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | W | 101 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308,P01308,P01308,P01308,P01308 | Insulin A chain,Insulin B chain,Insulin B chain,Insulin A chain,Insulin B chain,Insulin A chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | Y | 101 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308,P01308,P01308,P01308,P01308,P01308,P01308 | Insulin A chain,Insulin A chain,Insulin B chain,Insulin B chain,Insulin B chain,Insulin A chain,Insulin A chain,Insulin B chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mam | 2.2 | 2,017 | SRO | Y | 102 | kd | = | 3.34 | mM | -2.476254 | MOAD | Kd=3.34mM | P01308,P01308,P01308,P01308 | Insulin B chain,Insulin A chain,Insulin A chain,Insulin B chain | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
5mar | 1.89 | 2,017 | 7KE | A | 403 | ic50 | = | 41.2 | uM | -4.385103 | MOAD | ic50=41.2uM | Q8IXJ6,Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2,NAD-dependent protein deacetylase sirtuin-2 | OCCCc1nc(-c2ccc(Cl)cc2)no1 | 238.674 | 2.3149 | 59.15 | 4 | 16 | 1 | 4 | 0.888155 |
5mar | 1.89 | 2,017 | 7KE | B | 403 | ic50 | = | 41.2 | uM | -4.385103 | MOAD | ic50=41.2uM | Q8IXJ6,Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2,NAD-dependent protein deacetylase sirtuin-2 | OCCCc1nc(-c2ccc(Cl)cc2)no1 | 238.674 | 2.3149 | 59.15 | 4 | 16 | 1 | 4 | 0.888155 |
5mat | 2.069 | 2,017 | 7KJ | A | 402 | ic50 | = | 0.58 | uM | -6.236572 | MOAD | ic50=0.58uM | Q8IXJ6,Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2,NAD-dependent protein deacetylase sirtuin-2 | COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]Cc2c(C)noc2C)C4)c2ccccc12 | 501.632 | 3.89384 | 86.76 | 6 | 36 | 1 | 7 | 0.381478 |
5mb4 | 2.0 | 2,017 | NAG | A | 511 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | A0A1U7Q1Z0 | GlcNAc specific lectin | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5mb4 | 2.0 | 2,017 | NAG | A | 513 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | A0A1U7Q1Z0 | GlcNAc specific lectin | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5mb4 | 2.0 | 2,017 | NAG | A | 510 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | A0A1U7Q1Z0 | GlcNAc specific lectin | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5mb4 | 2.0 | 2,017 | NAG | A | 512 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | A0A1U7Q1Z0 | GlcNAc specific lectin | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5mb4 | 2.0 | 2,017 | NDG | A | 515 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | A0A1U7Q1Z0 | GlcNAc specific lectin | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5mb4 | 2.0 | 2,017 | NAG | A | 508 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | A0A1U7Q1Z0 | GlcNAc specific lectin | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5mb4 | 2.0 | 2,017 | NAG | A | 514 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | A0A1U7Q1Z0 | GlcNAc specific lectin | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5mb4 | 2.0 | 2,017 | NDG | A | 509 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | A0A1U7Q1Z0 | GlcNAc specific lectin | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5mcb | 1.95 | 2,017 | CGG | A | 902 | ki | = | 2.5 | mM | -2.60206 | MOAD | Ki=2.5mM | P00489 | Glycogen phosphorylase, muscle form | O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@H](O)[C@@H]1O | 353.303 | -1.9806 | 167.58 | 4 | 25 | 5 | 9 | 0.233901 |
5mco | 2.49 | 2,017 | BSD | A | 501 | ki | = | 1.8 | nM | -8.744727 | BindingDB | IC50=1nM,Ki=1.8nM | P56817 | Beta-secretase 1 | COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1 | 659.829 | 3.0476 | 141.65 | 15 | 47 | 4 | 6 | 0.154701 |
5meh | 0.95 | 2,016 | DMJ | A | 506 | kd | = | 481 | nM | -6.317855 | MOAD | Kd=481.0nM | B0SWV2 | Mannosyl-oligosaccharide 1,2-alpha-mannosidase | 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 |
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