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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4pm0 | 2.1 | 2,014 | 32V | A | 503 | ic50 | = | 45 | nM | -7.346787 | MOAD | ic50=45.0nM | Q13946 | High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A | C#Cc1csc2c(=O)n(CC)c(NC3CCCC3)nc12 | 287.388 | 2.8137 | 46.92 | 3 | 20 | 1 | 5 | 0.883055 |
4pmm | 2.0 | 2,014 | 31V | A | 801 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | P04629 | High affinity nerve growth factor receptor | COc1cc(-c2cn(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1 | 494.559 | 4.14962 | 104.68 | 8 | 37 | 1 | 9 | 0.347527 |
4pmp | 1.8 | 2,014 | 31W | A | 801 | kd | ~ | 400 | nM | -6.39794 | MOAD | Kd~400.0nM | P04629 | High affinity nerve growth factor receptor | O=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1cccc(-c2nccs2)c1)C1CC1 | 433.455 | 5.9052 | 54.46 | 6 | 30 | 1 | 4 | 0.526209 |
4pms | 2.8 | 2,014 | 31X | A | 801 | kd | = | 7.9 | nM | -8.102373 | BindingDB | IC50=2300nM,Kd=7.9nM | P04629 | High affinity nerve growth factor receptor | O=C([O-])c1cc2c(-c3cccc4ccccc34)nccc2n1Cc1noc(-c2ccccc2)n1 | 445.458 | 4.3183 | 96.87 | 5 | 34 | 0 | 7 | 0.392109 |
4pmt | 2.1 | 2,014 | 31Y | A | 801 | ic50 | = | 997 | nM | -6.001305 | MOAD | ic50=997.0nM | P04629 | High affinity nerve growth factor receptor | c1cncc(CNc2ccc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3n2)c1 | 413.485 | 3.6121 | 88.09 | 6 | 31 | 2 | 8 | 0.495646 |
4pni | 1.85 | 2,014 | KQQ | A | 601 | ic50 | = | 0.125 | uM | -6.90309 | MOAD | ic50=0.125uM | P28327 | Rhodopsin kinase | COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)C[NH+](C)C)CCC2(C)C | 549.681 | 2.7729 | 142.7 | 8 | 39 | 5 | 8 | 0.227455 |
4poh | 2.3 | 2,014 | 2VR | A | 501 | kd | = | 10 | nM | -8 | MOAD | Kd=10.0nM | P19793 | Retinoic acid receptor RXR-alpha | CC(=C/C=C/C(C)=C/C(=O)[O-])/C=C1\CCCc2cccc(C)c21 | 307.413 | 3.91342 | 40.13 | 4 | 23 | 0 | 2 | 0.624722 |
4poj | 2.0 | 2,014 | 2VP | A | 501 | kd | = | 8 | nM | -8.09691 | MOAD | Kd=8.0nM | P19793 | Retinoic acid receptor RXR-alpha | CC(=C/C=C/C(C)=C/C(=O)[O-])/C=C1\CCCc2ccc(C)cc21 | 307.413 | 3.91342 | 40.13 | 4 | 23 | 0 | 2 | 0.624722 |
4pop | 2.2 | 2,014 | 2VY | A | 201 | kd | = | 7.44 | nM | -8.128427 | BindingDB | Kd=7.44nM | A2RI47 | Thiamine transporter ThiT | Cc1ncc(Cc2csc(C=O)c2C)c(N)n1 | 247.323 | 2.14044 | 68.87 | 3 | 17 | 1 | 5 | 0.843602 |
4pop | 2.2 | 2,014 | 2VY | B | 201 | kd | = | 7.44 | nM | -8.128427 | BindingDB | Kd=7.44nM | A2RI47 | Thiamine transporter ThiT | Cc1ncc(Cc2csc(C=O)c2C)c(N)n1 | 247.323 | 2.14044 | 68.87 | 3 | 17 | 1 | 5 | 0.843602 |
4pov | 2.2 | 2,014 | 2VY | A | 201 | kd | = | 7.44 | nM | -8.128427 | BindingDB | Kd=7.44nM | A2RI47 | Thiamine transporter ThiT | Cc1ncc(Cc2csc(C=O)c2C)c(N)n1 | 247.323 | 2.14044 | 68.87 | 3 | 17 | 1 | 5 | 0.843602 |
4pov | 2.2 | 2,014 | 2VY | B | 201 | kd | = | 7.44 | nM | -8.128427 | BindingDB | Kd=7.44nM | A2RI47 | Thiamine transporter ThiT | Cc1ncc(Cc2csc(C=O)c2C)c(N)n1 | 247.323 | 2.14044 | 68.87 | 3 | 17 | 1 | 5 | 0.843602 |
4pow | 1.55 | 2,014 | OP1 | A | 303 | kd | = | 0.58 | uM | -6.236572 | MOAD | Kd=0.58uM | P35120 | Nopaline-binding periplasmic protein | NC(=[NH2+])NCCC[C@@H](C(=O)[O-])N1C(=O)CC[C@@H]1C(=O)[O-] | 285.28 | -5.7106 | 164.21 | 7 | 20 | 3 | 5 | 0.238028 |
4pow | 1.55 | 2,014 | OP1 | B | 301 | kd | = | 0.58 | uM | -6.236572 | MOAD | Kd=0.58uM | P35120 | Nopaline-binding periplasmic protein | NC(=[NH2+])NCCC[C@@H](C(=O)[O-])N1C(=O)CC[C@@H]1C(=O)[O-] | 285.28 | -5.7106 | 164.21 | 7 | 20 | 3 | 5 | 0.238028 |
4pox | 1.75 | 2,018 | 2W2 | A | 301 | kd | = | 3.7 | uM | -5.431798 | MOAD | Kd=3.7uM | P35120 | Nopaline-binding periplasmic protein | NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 303.295 | -8.2395 | 200.64 | 11 | 21 | 4 | 6 | 0.163477 |
4pox | 1.75 | 2,018 | 2W2 | B | 301 | kd | = | 3.7 | uM | -5.431798 | MOAD | Kd=3.7uM | P35120 | Nopaline-binding periplasmic protein | NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 303.295 | -8.2395 | 200.64 | 11 | 21 | 4 | 6 | 0.163477 |
4pp3 | 2.0 | 2,014 | 2VZ | A | 500 | kd | = | 15 | nM | -7.823909 | MOAD | Kd=15.0nM | P19793 | Retinoic acid receptor RXR-alpha | CC(=C/C=C/C(C)=C/C(=O)[O-])/C=C1\CCCc2cc(C)ccc21 | 307.413 | 3.91342 | 40.13 | 4 | 23 | 0 | 2 | 0.624722 |
4pp5 | 2.0 | 2,014 | 2W0 | A | 500 | kd | = | 18 | nM | -7.744727 | MOAD | Kd=18.0nM | P19793 | Retinoic acid receptor RXR-alpha | CC(=C/C=C/C(C)=C/C(=O)[O-])/C=C1\CCCc2c(C)cccc21 | 307.413 | 3.91342 | 40.13 | 4 | 23 | 0 | 2 | 0.624722 |
4pp6 | 2.201 | 2,014 | STL | A | 601 | ki | = | 785 | nM | -6.10513 | BindingDB | Ki=785nM | P03372 | Estrogen receptor | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 228.247 | 2.9738 | 60.69 | 2 | 17 | 3 | 3 | 0.692341 |
4pp6 | 2.201 | 2,014 | STL | B | 601 | ki | = | 785 | nM | -6.10513 | BindingDB | Ki=785nM | P03372 | Estrogen receptor | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 228.247 | 2.9738 | 60.69 | 2 | 17 | 3 | 3 | 0.692341 |
4pp7 | 3.4 | 2,014 | 2VX | A | 801 | ic50 | = | 62 | nM | -7.207608 | BindingDB | IC50=62nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F | 422.457 | 3.1313 | 84.3 | 6 | 29 | 1 | 6 | 0.659873 |
4pp7 | 3.4 | 2,014 | 2VX | B | 801 | ic50 | = | 62 | nM | -7.207608 | BindingDB | IC50=62nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F | 422.457 | 3.1313 | 84.3 | 6 | 29 | 1 | 6 | 0.659873 |
4ppa | 2.67 | 2,014 | 2VU | A | 701 | ki | = | 1.1 | nM | -8.958607 | BindingDB | IC50=210nM,Ki=1.1nM | Q08881,Q08881 | Tyrosine-protein kinase ITK/TSK,Tyrosine-protein kinase ITK/TSK | N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1 | 408.425 | 3.32178 | 128.07 | 5 | 31 | 3 | 6 | 0.41091 |
4ppa | 2.67 | 2,014 | 2VU | B | 701 | ki | = | 1.1 | nM | -8.958607 | BindingDB | IC50=210nM,Ki=1.1nM | Q08881,Q08881 | Tyrosine-protein kinase ITK/TSK,Tyrosine-protein kinase ITK/TSK | N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1 | 408.425 | 3.32178 | 128.07 | 5 | 31 | 3 | 6 | 0.41091 |
4ppb | 2.82 | 2,014 | 2VV | A | 701 | ki | = | 0.1 | nM | -10 | BindingDB | Ki=0.100000nM,IC50=25nM | Q08881,Q08881 | Tyrosine-protein kinase ITK/TSK,Tyrosine-protein kinase ITK/TSK | C[NH+](C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1 | 455.546 | 2.5258 | 108.72 | 8 | 34 | 4 | 5 | 0.288291 |
4ppb | 2.82 | 2,014 | 2VV | B | 701 | ki | = | 0.1 | nM | -10 | BindingDB | Ki=0.100000nM,IC50=25nM | Q08881,Q08881 | Tyrosine-protein kinase ITK/TSK,Tyrosine-protein kinase ITK/TSK | C[NH+](C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1 | 455.546 | 2.5258 | 108.72 | 8 | 34 | 4 | 5 | 0.288291 |
4ppc | 2.95 | 2,014 | 2VW | A | 701 | ki | = | 0.93 | nM | -9.031517 | BindingDB | Ki=0.930000nM | Q08881,Q08881 | Tyrosine-protein kinase ITK/TSK,Tyrosine-protein kinase ITK/TSK | C[NH+](C)CC[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1 | 455.546 | 2.5258 | 108.72 | 8 | 34 | 4 | 5 | 0.288291 |
4ppc | 2.95 | 2,014 | 2VW | B | 701 | ki | = | 0.93 | nM | -9.031517 | BindingDB | Ki=0.930000nM | Q08881,Q08881 | Tyrosine-protein kinase ITK/TSK,Tyrosine-protein kinase ITK/TSK | C[NH+](C)CC[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1 | 455.546 | 2.5258 | 108.72 | 8 | 34 | 4 | 5 | 0.288291 |
4pq7 | 1.85 | 2,014 | IL3 | A | 302 | ki | = | 9.5 | nM | -8.022276 | MOAD | Ki=9.5nM | P00918 | Carbonic anhydrase 2 | CC#CCOc1ccc(CNS(N)(=O)=O)cc1 | 254.311 | 0.3818 | 81.42 | 5 | 17 | 2 | 3 | 0.74536 |
4pqn | 1.71 | 2,014 | 2W6 | A | 701 | ki | = | 0.7 | nM | -9.154902 | MOAD | Ki=0.7nM | Q08881 | Tyrosine-protein kinase ITK/TSK | C[NH+](C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1 | 421.569 | 2.4974 | 80.04 | 7 | 31 | 3 | 4 | 0.54838 |
4prj | 2.8 | 2,014 | 2VU | A | 401 | ki | = | 72 | nM | -7.142668 | BindingDB | Ki=72nM | O14965 | Aurora kinase A | N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1 | 408.425 | 3.32178 | 128.07 | 5 | 31 | 3 | 6 | 0.41091 |
4ps3 | 2.9 | 2,014 | 2WH | A | 1201 | ki | = | 2 | nM | -8.69897 | BindingDB | Ki=2.0nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | CCCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1 | 436.541 | 4.3376 | 93.96 | 8 | 31 | 2 | 7 | 0.428559 |
4ps5 | 1.4 | 2,014 | 2TA | A | 201 | ic50 | = | 0.29 | uM | -6.537602 | MOAD | ic50=0.29uM | O60885 | Bromodomain-containing protein 4 | Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | 525.699 | 3.40652 | 109.68 | 10 | 37 | 4 | 7 | 0.321178 |
4ps5 | 1.4 | 2,014 | 2TA | B | 201 | ic50 | = | 0.29 | uM | -6.537602 | MOAD | ic50=0.29uM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | 525.699 | 3.40652 | 109.68 | 10 | 37 | 4 | 7 | 0.321178 |
4ps7 | 2.69 | 2,014 | 2WJ | A | 1201 | ki | = | 39 | nM | -7.408935 | BindingDB | Ki=39nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | CC(=O)Nc1nc2ccc(-c3cccnc3)cc2s1 | 269.329 | 3.3167 | 54.88 | 2 | 19 | 1 | 4 | 0.776111 |
4ps8 | 2.99 | 2,014 | 2WK | A | 1201 | ki | = | 1 | nM | -9 | BindingDB | Ki=1.000000nM | P48736 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | COc1cc(-c2ccc3nc(NC(C)=O)sc3c2)cnc1OC | 329.381 | 3.3339 | 73.34 | 4 | 23 | 1 | 6 | 0.79455 |
4psb | 1.42 | 2,014 | GA3 | A | 201 | kd | = | 23 | uM | -4.638272 | MOAD | Kd=23.0uM | A0A1S3THR8 | Cytokinin-specific binding protein | C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] | 345.371 | -0.3076 | 106.89 | 1 | 25 | 2 | 6 | 0.498778 |
4psq | 2.4 | 2,014 | 2WL | A | 201 | ic50 | = | 0.44 | uM | -6.356547 | MOAD | ic50=0.44uM | P02753 | Retinol-binding protein 4 | O=C(c1cn(Cc2ccccc2)cn1)N1CCN(c2ccccc2Cl)CC1 | 380.879 | 3.5472 | 41.37 | 4 | 27 | 0 | 4 | 0.694703 |
4psq | 2.4 | 2,014 | 2WL | B | 201 | ic50 | = | 0.44 | uM | -6.356547 | MOAD | ic50=0.44uM | P02753 | Retinol-binding protein 4 | O=C(c1cn(Cc2ccccc2)cn1)N1CCN(c2ccccc2Cl)CC1 | 380.879 | 3.5472 | 41.37 | 4 | 27 | 0 | 4 | 0.694703 |
4pte | 2.033 | 2,015 | 2WF | A | 501 | ic50 | = | 74 | nM | -7.130768 | MOAD | ic50=74.0nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | O=C(Nc1cc(-c2ccc3ccncc3c2)ccn1)C1CC1 | 289.338 | 3.6453 | 54.88 | 3 | 22 | 1 | 3 | 0.800465 |
4pte | 2.033 | 2,015 | 2WF | B | 501 | ic50 | = | 74 | nM | -7.130768 | MOAD | ic50=74.0nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | O=C(Nc1cc(-c2ccc3ccncc3c2)ccn1)C1CC1 | 289.338 | 3.6453 | 54.88 | 3 | 22 | 1 | 3 | 0.800465 |
4ptg | 2.361 | 2,015 | 2WG | A | 501 | ic50 | = | 5.9 | nM | -8.229148 | MOAD | ic50=5.9nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O | 313.317 | 0.9946 | 120.09 | 5 | 23 | 2 | 6 | 0.849106 |
4ptg | 2.361 | 2,015 | 2WG | B | 501 | ic50 | = | 5.9 | nM | -8.229148 | MOAD | ic50=5.9nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O | 313.317 | 0.9946 | 120.09 | 5 | 23 | 2 | 6 | 0.849106 |
4puj | 1.42 | 2,014 | CKR | A | 407 | kd | = | 35 | nM | -7.455932 | MOAD | Kd=35.0nM | P28720 | Queuine tRNA-ribosyltransferase | Nc1nc2cc3[nH]c(NCC[NH+]4CCOCC4)nc3cc2c(=O)[nH]1 | 330.372 | -1.2914 | 126.15 | 4 | 24 | 5 | 6 | 0.405092 |
4puk | 1.49 | 2,014 | 2WU | A | 405 | kd | = | 52.4 | nM | -7.280669 | MOAD | Kd=52.4nM | P28720 | Queuine tRNA-ribosyltransferase | CNc1nc2cc3c(=O)[nH]c(N)nc3cc2[nH]1 | 230.231 | 0.4233 | 112.48 | 1 | 17 | 4 | 5 | 0.483739 |
4pul | 1.654 | 2,014 | 2WU | A | 403 | kd | = | 146.1 | nM | -6.83535 | MOAD | Kd=146.1nM | P28720 | Queuine tRNA-ribosyltransferase | CNc1nc2cc3c(=O)[nH]c(N)nc3cc2[nH]1 | 230.231 | 0.4233 | 112.48 | 1 | 17 | 4 | 5 | 0.483739 |
4pum | 1.93 | 2,014 | 2WU | A | 404 | kd | = | 188.1 | nM | -6.725611 | MOAD | Kd=188.1nM | P28720 | Queuine tRNA-ribosyltransferase | CNc1nc2cc3c(=O)[nH]c(N)nc3cc2[nH]1 | 230.231 | 0.4233 | 112.48 | 1 | 17 | 4 | 5 | 0.483739 |
4puz | 2.085 | 2,014 | CG9 | A | 701 | ic50 | = | 7.7 | nM | -8.113509 | MOAD | ic50=7.7nM | P43405 | Tyrosine-protein kinase SYK | c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1 | 411.469 | 3.8528 | 83.37 | 4 | 31 | 2 | 7 | 0.467385 |
4puz | 2.085 | 2,014 | CG9 | B | 701 | ic50 | = | 7.7 | nM | -8.113509 | MOAD | ic50=7.7nM | P43405,P43405 | Tyrosine-protein kinase SYK,Tyrosine-protein kinase SYK | c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1 | 411.469 | 3.8528 | 83.37 | 4 | 31 | 2 | 7 | 0.467385 |
4pv0 | 2.0 | 2,014 | CG4 | A | 701 | kd | = | 4 | nM | -8.39794 | MOAD | Kd=4.0nM | P43405 | Tyrosine-protein kinase SYK | COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)[O-])cc4)c3)cn3ccnc23)cc1OC | 508.514 | 3.7729 | 129.91 | 8 | 38 | 2 | 9 | 0.324002 |
4pvg | 2.4 | 2,015 | 2WT | A | 601 | ic50 | = | 14,000 | nM | -4.853872 | BindingDB | IC50=14000nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | Cn1c(-c2cccc(NC(=O)CCC(=O)NCc3ccc4c(c3)OCO4)c2)c(I)c2cc(C(=O)[O-])c(O)cc21 | 640.41 | 3.2828 | 141.95 | 8 | 39 | 3 | 8 | 0.251225 |
4pvu | 2.6 | 2,015 | MGZ | B | 501 | ic50 | = | 220 | nM | -6.657577 | BindingDB | IC50=220nM,EC50=10000nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 | 329.681 | 3.2288 | 49.36 | 4 | 22 | 0 | 3 | 0.865009 |
4pvv | 2.5 | 2,014 | HO4 | A | 401 | ic50 | = | 0.33 | uM | -6.481486 | MOAD | ic50=0.33uM | P9WID5 | Adenosine kinase | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 | 290.279 | -1.3937 | 126.65 | 2 | 21 | 4 | 8 | 0.501245 |
4pvx | 2.18 | 2,015 | YS1 | F | 404 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | P14324 | Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(Nc1cc(-c2ccc(OC3CC3)cc2)ccn1)P(=O)([O-])[O-] | 396.232 | -0.1873 | 160.53 | 7 | 26 | 1 | 9 | 0.625591 |
4pvy | 2.05 | 2,015 | JD1 | F | 404 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | P14324 | Farnesyl pyrophosphate synthase | CC(C)Oc1ccc(-c2cncc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])c2)cc1 | 398.248 | 0.0587 | 160.53 | 7 | 26 | 1 | 9 | 0.635806 |
4pwf | 1.6 | 2,014 | PWF | A | 201 | ec50 | = | 7,900 | nM | -5.102373 | BindingDB | EC50=7900nM | P02766,P02766 | Transthyretin,Transthyretin | COc1cc(C=CC(=O)OCCc2ccccc2)ccc1O | 298.338 | 3.1999 | 55.76 | 6 | 22 | 1 | 4 | 0.657036 |
4pwf | 1.6 | 2,014 | PWF | B | 201 | ec50 | = | 7,900 | nM | -5.102373 | BindingDB | EC50=7900nM | P02766,P02766 | Transthyretin,Transthyretin | COc1cc(C=CC(=O)OCCc2ccccc2)ccc1O | 298.338 | 3.1999 | 55.76 | 6 | 22 | 1 | 4 | 0.657036 |
4pwg | 1.798 | 2,014 | 0XR | A | 201 | ec50 | = | 23,000 | nM | -4.638272 | BindingDB | EC50=23000nM | P02766,P02766 | Transthyretin,Transthyretin | CCOC(=O)C=Cc1ccc(O)c(O)c1 | 208.213 | 1.6741 | 66.76 | 3 | 15 | 2 | 4 | 0.450217 |
4pwg | 1.798 | 2,014 | 0XR | B | 201 | ec50 | = | 23,000 | nM | -4.638272 | BindingDB | EC50=23000nM | P02766,P02766 | Transthyretin,Transthyretin | CCOC(=O)/C=C/c1ccc(O)c(O)c1 | 208.213 | 1.6741 | 66.76 | 3 | 15 | 2 | 4 | 0.450217 |
4pwh | 1.798 | 2,014 | PWH | A | 201 | ec50 | = | 21,000 | nM | -4.677781 | BindingDB | EC50=21000nM | P02766,P02766 | Transthyretin,Transthyretin | CC(C)=CCOC(=O)C=Cc1ccc(O)c(O)c1 | 248.278 | 2.6204 | 66.76 | 4 | 18 | 2 | 4 | 0.371824 |
4pwh | 1.798 | 2,014 | PWH | B | 201 | ec50 | = | 21,000 | nM | -4.677781 | BindingDB | EC50=21000nM | P02766,P02766 | Transthyretin,Transthyretin | CC(C)=CCOC(=O)C=Cc1ccc(O)c(O)c1 | 248.278 | 2.6204 | 66.76 | 4 | 18 | 2 | 4 | 0.371824 |
4pwi | 1.494 | 2,014 | ROA | A | 201 | ec50 | = | 8,600 | nM | -5.065502 | BindingDB | EC50=8600nM | P02766,P02766 | Transthyretin,Transthyretin | O=C(C=Cc1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-] | 359.31 | 0.4266 | 147.35 | 6 | 26 | 4 | 8 | 0.329623 |
4pwi | 1.494 | 2,014 | ROA | B | 201 | ec50 | = | 8,600 | nM | -5.065502 | BindingDB | EC50=8600nM | P02766,P02766 | Transthyretin,Transthyretin | O=C(C=Cc1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-] | 359.31 | 0.4266 | 147.35 | 6 | 26 | 4 | 8 | 0.329623 |
4pwj | 1.55 | 2,014 | 30Z | A | 201 | ec50 | = | 12,600 | nM | -4.899629 | BindingDB | EC50=12600nM | P02766,P02766 | Transthyretin,Transthyretin | C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1 | 302.37 | 3.5664 | 80.92 | 5 | 22 | 4 | 4 | 0.636536 |
4pwj | 1.55 | 2,014 | 30Z | B | 201 | ec50 | = | 12,600 | nM | -4.899629 | BindingDB | EC50=12600nM | P02766,P02766 | Transthyretin,Transthyretin | C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1 | 302.37 | 3.5664 | 80.92 | 5 | 22 | 4 | 4 | 0.636536 |
4pwk | 1.59 | 2,014 | PWK | A | 201 | ec50 | = | 6,300 | nM | -5.200659 | BindingDB | EC50=6300nM | P02766,P02766 | Transthyretin,Transthyretin | COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O | 330.424 | 4.1724 | 58.92 | 7 | 24 | 2 | 4 | 0.799677 |
4pwk | 1.59 | 2,014 | PWK | B | 201 | ec50 | = | 6,300 | nM | -5.200659 | BindingDB | EC50=6300nM | P02766,P02766 | Transthyretin,Transthyretin | COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O | 330.424 | 4.1724 | 58.92 | 7 | 24 | 2 | 4 | 0.799677 |
4px2 | 2.15 | 2,015 | 2WY | A | 701 | kd | = | 1,100 | nM | -5.958607 | BindingDB | Kd=1100nM,IC50=1200nM,EC50=260nM | Q14397 | Glucokinase regulatory protein | O=S(=O)(N[C@H](c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2 | 435.501 | 4.662 | 77.77 | 5 | 31 | 1 | 5 | 0.493258 |
4px2 | 2.15 | 2,015 | 2WY | B | 701 | kd | = | 1,100 | nM | -5.958607 | BindingDB | Kd=1100nM,IC50=1200nM,EC50=260nM | Q14397 | Glucokinase regulatory protein | O=S(=O)(N[C@H](c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2 | 435.501 | 4.662 | 77.77 | 5 | 31 | 1 | 5 | 0.493258 |
4px3 | 2.43 | 2,015 | 2WX | A | 701 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,IC50=17nM | Q14397 | Glucokinase regulatory protein | O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2 | 486.014 | 5.7839 | 64.63 | 5 | 32 | 1 | 5 | 0.388656 |
4px3 | 2.43 | 2,015 | 2WX | B | 701 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,IC50=17nM | Q14397 | Glucokinase regulatory protein | O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2 | 486.014 | 5.7839 | 64.63 | 5 | 32 | 1 | 5 | 0.388656 |
4px5 | 2.2 | 2,015 | 2WZ | A | 701 | kd | = | 1.5 | nM | -8.823909 | BindingDB | IC50=3.8nM,Kd=1.5nM | Q14397 | Glucokinase regulatory protein | CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(Cl)cnc(N)c4F)sc23)c1 | 547.077 | 5.1316 | 118.2 | 7 | 36 | 3 | 7 | 0.295526 |
4px5 | 2.2 | 2,015 | 2WZ | B | 701 | kd | = | 1.5 | nM | -8.823909 | BindingDB | IC50=3.8nM,Kd=1.5nM | Q14397 | Glucokinase regulatory protein | CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(Cl)cnc(N)c4F)sc23)c1 | 547.077 | 5.1316 | 118.2 | 7 | 36 | 3 | 7 | 0.295526 |
4px6 | 1.6 | 2,014 | 2X6 | A | 701 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P43405 | Tyrosine-protein kinase SYK | [NH3+][C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1 | 390.471 | 2.508 | 126.13 | 4 | 29 | 5 | 5 | 0.365953 |
4pxm | 1.9 | 2,015 | EST | A | 2000 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
4pxm | 1.9 | 2,015 | EST | B | 2000 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
4pxs | 2.6 | 2,015 | 2Y6 | A | 701 | kd | = | 90 | nM | -7.045757 | BindingDB | Kd=90nM,IC50=110nM | Q14397 | Glucokinase regulatory protein | CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1 | 513.084 | 6.0153 | 79.29 | 7 | 34 | 2 | 5 | 0.317328 |
4pxs | 2.6 | 2,015 | 2Y6 | B | 701 | kd | = | 90 | nM | -7.045757 | BindingDB | Kd=90nM,IC50=110nM | Q14397 | Glucokinase regulatory protein | CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1 | 513.084 | 6.0153 | 79.29 | 7 | 34 | 2 | 5 | 0.317328 |
4py2 | 2.15 | 2,015 | 43E | A | 601 | ic50 | = | 0.272 | uM | -6.565431 | MOAD | ic50=0.272uM | Q2YQ76 | Methionine--tRNA ligase | O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccsc1 | 359.302 | 3.3301 | 57.74 | 7 | 22 | 3 | 2 | 0.652849 |
4py2 | 2.15 | 2,015 | 43E | B | 601 | ic50 | = | 0.272 | uM | -6.565431 | MOAD | ic50=0.272uM | Q2YQ76 | Methionine--tRNA ligase | O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccsc1 | 359.302 | 3.3301 | 57.74 | 7 | 22 | 3 | 2 | 0.652849 |
4py2 | 2.15 | 2,015 | 43E | C | 601 | ic50 | = | 0.272 | uM | -6.565431 | MOAD | ic50=0.272uM | Q2YQ76 | Methionine--tRNA ligase | O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccsc1 | 359.302 | 3.3301 | 57.74 | 7 | 22 | 3 | 2 | 0.652849 |
4pyl | 2.2 | 2,014 | TCW | A | 303 | ic50 | = | 2.2 | nM | -8.657577 | BindingDB | IC50=2.2nM | P22734 | Catechol O-methyltransferase | Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 | 273.244 | 2.54542 | 100.67 | 3 | 20 | 2 | 5 | 0.387105 |
4pyn | 1.2 | 2,014 | SAH | A | 300 | ic50 | ~ | 30 | uM | -4.522879 | MOAD | ic50~30.0uM | P22734 | Catechol O-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
4pyo | 2.1 | 2,014 | SAH | A | 301 | ic50 | ~ | 30 | uM | -4.522879 | MOAD | ic50~30.0uM | P22734 | Catechol O-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
4pyo | 2.1 | 2,014 | SAH | B | 301 | ic50 | ~ | 30 | uM | -4.522879 | MOAD | ic50~30.0uM | P22734,P22734 | Catechol O-methyltransferase,Catechol O-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
4pyq | 1.39 | 2,014 | 2X1 | A | 301 | ic50 | = | 4.4 | uM | -5.356547 | MOAD | ic50=4.4uM | P22734 | Catechol O-methyltransferase | NC(=[NH2+])c1ccc(NC(=O)Nc2cccc(C[NH3+])c2)cc1 | 285.351 | -0.4631 | 120.38 | 4 | 21 | 5 | 1 | 0.385517 |
4pyq | 1.39 | 2,014 | 2X1 | B | 302 | ic50 | = | 4.4 | uM | -5.356547 | MOAD | ic50=4.4uM | P22734 | Catechol O-methyltransferase | NC(=[NH2+])c1ccc(NC(=O)Nc2cccc(C[NH3+])c2)cc1 | 285.351 | -0.4631 | 120.38 | 4 | 21 | 5 | 1 | 0.385517 |
4pyv | 2.65 | 2,014 | 2XF | A | 1001 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P00797 | Renin | CC(C)(C)OC(=O)N[C@@H]1C[NH2+]C[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1 | 443.395 | 2.961 | 75.25 | 5 | 29 | 2 | 3 | 0.73507 |
4pyv | 2.65 | 2,014 | 2XF | B | 1000 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P00797 | Renin | CC(C)(C)OC(=O)N[C@@H]1C[NH2+]C[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1 | 443.395 | 2.961 | 75.25 | 5 | 29 | 2 | 3 | 0.73507 |
4pyx | 1.8 | 2,015 | V90 | A | 304 | kd | = | 730 | nM | -6.136677 | MOAD | Kd=730.0nM | 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 |
4pyy | 1.75 | 2,015 | V14 | A | 302 | kd | = | 59 | nM | -7.229148 | MOAD | Kd=59.0nM | 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 |
4pzh | 1.06 | 2,015 | V13 | A | 305 | kd | < | 10 | nM | -8 | MOAD | Kd<10.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F | 337.272 | -0.3436 | 114.53 | 4 | 20 | 2 | 5 | 0.575973 |
4pzr | 2.099 | 2,014 | COA | A | 1704 | ic50 | = | 45,940 | nM | -4.337809 | BindingDB | IC50=45940nM | Q09472 | Histone acetyltransferase p300 | CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
4pzv | 1.704 | 2,014 | J1D | A | 501 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | Q5NGA7 | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase | CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 634.636 | -3.6828 | 307.81 | 9 | 44 | 8 | 17 | 0.11234 |
4pzw | 1.8 | 2,014 | 2X4 | A | 502 | ic50 | = | 0.11 | uM | -6.958607 | MOAD | ic50=0.11uM | P56817 | Beta-secretase 1 | NC1=[NH+][C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12 | 372.832 | 0.8203 | 80.57 | 1 | 26 | 2 | 5 | 0.774365 |
4pzx | 1.8 | 2,014 | 2X5 | A | 502 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | P56817 | Beta-secretase 1 | NC1=[NH+][C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1COCC[C@@H]12 | 372.832 | 0.8203 | 80.57 | 1 | 26 | 2 | 5 | 0.774365 |
4q06 | 1.15 | 2,015 | V90 | A | 304 | kd | = | 22 | nM | -7.657577 | MOAD | Kd=22.0nM | 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 |
4q07 | 1.15 | 2,015 | V14 | A | 303 | kd | = | 7.3 | nM | -8.136677 | MOAD | Kd=7.3nM | 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 |
4q08 | 1.07 | 2,015 | V90 | A | 305 | kd | = | 500 | nM | -6.30103 | MOAD | Kd=500.0nM | 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 |
4q09 | 1.2 | 2,015 | V14 | A | 302 | kd | = | 6.7 | nM | -8.173925 | MOAD | Kd=6.7nM | 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 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.