Found 2779 hits with Last Name = 'gao' and Initial = 'd' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50003020
(MK-3102 | OMARIGLIPTIN | US10155775, Omarigliptin ...)Show SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F |r| Show InChI InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Competitive reversible inhibition of DPP4 (unknown origin) |
J Med Chem 57: 3205-12 (2014)
Article DOI: 10.1021/jm401992e
BindingDB Entry DOI: 10.7270/Q2WD423H |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50197093
(CHEMBL3959018)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C21H19ClN6/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20-24-26-27-25-20)21(23-17)28-11-5-2-6-12-28/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25,26,27) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 87 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
6-phosphogluconate dehydrogenase, decarboxylating
(Rattus norvegicus) | BDBM50590158
(CHEMBL5174714)Show SMILES NC(=O)c1ccc(N)[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00404
BindingDB Entry DOI: 10.7270/Q2280CK5 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468379
(CHEMBL4295114)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(ccc1F)C(O)=O Show InChI InChI=1S/C18H14FNO5S/c1-25-16-8-9-17(13-5-3-2-4-12(13)16)26(23,24)20-15-10-11(18(21)22)6-7-14(15)19/h2-10,20H,1H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468371
(CHEMBL4283424)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1ccc(F)c(c1)C(O)=O Show InChI InChI=1S/C18H14FNO5S/c1-25-16-8-9-17(13-5-3-2-4-12(13)16)26(23,24)20-11-6-7-15(19)14(10-11)18(21)22/h2-10,20H,1H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468377
(CHEMBL4280127)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(C(O)=O)c(F)cc1F Show InChI InChI=1S/C18H13F2NO5S/c1-26-16-6-7-17(11-5-3-2-4-10(11)16)27(24,25)21-15-8-12(18(22)23)13(19)9-14(15)20/h2-9,21H,1H3,(H,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468360
(CHEMBL4280900)Show SMILES CCc1c(c(nn1-c1ccccc1-c1ccccc1OCC(O)=O)-c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C31H26N2O3/c1-2-26-30(22-13-5-3-6-14-22)31(23-15-7-4-8-16-23)32-33(26)27-19-11-9-17-24(27)25-18-10-12-20-28(25)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468359
(CHEMBL4285684)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cccc(c1)C(O)=O Show InChI InChI=1S/C18H15NO5S/c1-24-16-9-10-17(15-8-3-2-7-14(15)16)25(22,23)19-13-6-4-5-12(11-13)18(20)21/h2-11,19H,1H3,(H,20,21) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468369
(CHEMBL4282996)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cccc(CCC(O)=O)c1 Show InChI InChI=1S/C20H19NO5S/c1-26-18-10-11-19(17-8-3-2-7-16(17)18)27(24,25)21-15-6-4-5-14(13-15)9-12-20(22)23/h2-8,10-11,13,21H,9,12H2,1H3,(H,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468366
(CHEMBL4292481)Show InChI InChI=1S/C16H19NO5S/c1-22-14-9-10-15(13-7-3-2-6-12(13)14)23(20,21)17-11-5-4-8-16(18)19/h2-3,6-7,9-10,17H,4-5,8,11H2,1H3,(H,18,19) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 590 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468385
(CHEMBL4278392)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)NCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C19H17NO5S/c1-25-17-10-11-18(16-5-3-2-4-15(16)17)26(23,24)20-12-13-6-8-14(9-7-13)19(21)22/h2-11,20H,12H2,1H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 760 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468386
(CHEMBL4284461)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(Cl)cc(c1)C(O)=O Show InChI InChI=1S/C18H14ClNO5S/c1-25-16-6-7-17(15-5-3-2-4-14(15)16)26(23,24)20-13-9-11(18(21)22)8-12(19)10-13/h2-10,20H,1H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 820 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468382
(CHEMBL4293529)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cccc(CC(O)=O)c1 Show InChI InChI=1S/C19H17NO5S/c1-25-17-9-10-18(16-8-3-2-7-15(16)17)26(23,24)20-14-6-4-5-13(11-14)12-19(21)22/h2-11,20H,12H2,1H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 840 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468358
(CHEMBL4280730)Show InChI InChI=1S/C16H25NO4S/c1-10-11(2)13(4)16(14(5)12(10)3)22(20,21)17-9-7-6-8-15(18)19/h17H,6-9H2,1-5H3,(H,18,19) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 910 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468374
(CHEMBL4279007)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(ccc1Cl)C(O)=O Show InChI InChI=1S/C18H14ClNO5S/c1-25-16-8-9-17(13-5-3-2-4-12(13)16)26(23,24)20-15-10-11(18(21)22)6-7-14(15)19/h2-10,20H,1H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 930 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468373
(CHEMBL4286775)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(F)cc(c1)C(O)=O Show InChI InChI=1S/C18H14FNO5S/c1-25-16-6-7-17(15-5-3-2-4-14(15)16)26(23,24)20-13-9-11(18(21)22)8-12(19)10-13/h2-10,20H,1H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468365
(CHEMBL4285291)Show InChI InChI=1S/C15H16BrNO4S/c16-13-8-9-14(12-6-2-1-5-11(12)13)22(20,21)17-10-4-3-7-15(18)19/h1-2,5-6,8-9,17H,3-4,7,10H2,(H,18,19) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 1.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468362
(CHEMBL4289194)Show InChI InChI=1S/C11H13Cl2NO4S/c12-8-5-9(13)7-10(6-8)19(17,18)14-4-2-1-3-11(15)16/h5-7,14H,1-4H2,(H,15,16) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.19E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468389
(CHEMBL4281855)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1ccc(cc1)C(O)=O Show InChI InChI=1S/C18H15NO5S/c1-24-16-10-11-17(15-5-3-2-4-14(15)16)25(22,23)19-13-8-6-12(7-9-13)18(20)21/h2-11,19H,1H3,(H,20,21) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 1.28E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50319701
(2-(2-(3,5-dichlorophenylamino)-2-oxoethylthio)acet...)Show InChI InChI=1S/C10H9Cl2NO3S/c11-6-1-7(12)3-8(2-6)13-9(14)4-17-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16) | PDB
UniProtKB/SwissProt
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.66E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468367
(CHEMBL4289068)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1ccc(CC(O)=O)cc1 Show InChI InChI=1S/C19H17NO5S/c1-25-17-10-11-18(16-5-3-2-4-15(16)17)26(23,24)20-14-8-6-13(7-9-14)12-19(21)22/h2-11,20H,12H2,1H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 1.67E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468388
(CHEMBL4277336)Show InChI InChI=1S/C15H16ClNO4S/c16-13-8-9-14(12-6-2-1-5-11(12)13)22(20,21)17-10-4-3-7-15(18)19/h1-2,5-6,8-9,17H,3-4,7,10H2,(H,18,19) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.85E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468381
(CHEMBL4286617)Show InChI InChI=1S/C15H23NO4S/c1-10-9-11(2)13(4)15(12(10)3)21(19,20)16-8-6-5-7-14(17)18/h9,16H,5-8H2,1-4H3,(H,17,18) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.95E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468368
(CHEMBL4279523)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)NCc1cccc(c1)C(O)=O Show InChI InChI=1S/C19H17NO5S/c1-25-17-9-10-18(16-8-3-2-7-15(16)17)26(23,24)20-12-13-5-4-6-14(11-13)19(21)22/h2-11,20H,12H2,1H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.12E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468364
(CHEMBL4288633)Show InChI InChI=1S/C15H16FNO4S/c16-13-8-9-14(12-6-2-1-5-11(12)13)22(20,21)17-10-4-3-7-15(18)19/h1-2,5-6,8-9,17H,3-4,7,10H2,(H,18,19) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468361
(CHEMBL4292619)Show InChI InChI=1S/C10H11Cl2NO4S/c11-7-4-8(12)6-9(5-7)18(16,17)13-3-1-2-10(14)15/h4-6,13H,1-3H2,(H,14,15) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 2.55E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468380
(CHEMBL4294524)Show InChI InChI=1S/C14H21NO4S/c1-10-8-11(2)14(12(3)9-10)20(18,19)15-7-5-4-6-13(16)17/h8-9,15H,4-7H2,1-3H3,(H,16,17) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.69E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468375
(CHEMBL4286939)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(ccc1C)C(O)=O Show InChI InChI=1S/C19H17NO5S/c1-12-7-8-13(19(21)22)11-16(12)20-26(23,24)18-10-9-17(25-2)14-5-3-4-6-15(14)18/h3-11,20H,1-2H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.76E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468384
(CHEMBL4288136)Show InChI InChI=1S/C11H11Cl2NO3/c12-8-4-7(5-9(13)6-8)11(17)14-3-1-2-10(15)16/h4-6H,1-3H2,(H,14,17)(H,15,16) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 4.32E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468363
(CHEMBL4281331)Show InChI InChI=1S/C12H15Cl2NO4S/c13-9-6-10(14)8-11(7-9)20(18,19)15-5-3-1-2-4-12(16)17/h6-8,15H,1-5H2,(H,16,17) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.84E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50602759
(CHEMBL5175405)Show SMILES OCC1Cc2c(cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c12)-c1cc(ccn1)-c1ccccc1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| 6.09E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.114030
BindingDB Entry DOI: 10.7270/Q2S186K7 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468391
(CHEMBL4291264)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cccc(C(O)=O)c1C Show InChI InChI=1S/C19H17NO5S/c1-12-13(19(21)22)8-5-9-16(12)20-26(23,24)18-11-10-17(25-2)14-6-3-4-7-15(14)18/h3-11,20H,1-2H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >6.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468392
(CHEMBL4290764)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cncc(c1)C(O)=O Show InChI InChI=1S/C17H14N2O5S/c1-24-15-6-7-16(14-5-3-2-4-13(14)15)25(22,23)19-12-8-11(17(20)21)9-18-10-12/h2-10,19H,1H3,(H,20,21) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >6.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468372
(CHEMBL4294676)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1ccc(C)c(c1)C(O)=O Show InChI InChI=1S/C19H17NO5S/c1-12-7-8-13(11-16(12)19(21)22)20-26(23,24)18-10-9-17(25-2)14-5-3-4-6-15(14)18/h3-11,20H,1-2H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >6.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468383
(CHEMBL4282481)Show SMILES COc1ccc(cc1NS(=O)(=O)c1ccc(OC)c2ccccc12)C(O)=O Show InChI InChI=1S/C19H17NO6S/c1-25-16-9-10-18(14-6-4-3-5-13(14)16)27(23,24)20-15-11-12(19(21)22)7-8-17(15)26-2/h3-11,20H,1-2H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >6.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468376
(CHEMBL4290351)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cc(ccn1)C(O)=O Show InChI InChI=1S/C17H14N2O5S/c1-24-14-6-7-15(13-5-3-2-4-12(13)14)25(22,23)19-16-10-11(17(20)21)8-9-18-16/h2-10H,1H3,(H,18,19)(H,20,21) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >6.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468390
(CHEMBL4290187)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)NC(C)c1cccc(c1)C(O)=O Show InChI InChI=1S/C20H19NO5S/c1-13(14-6-5-7-15(12-14)20(22)23)21-27(24,25)19-11-10-18(26-2)16-8-3-4-9-17(16)19/h3-13,21H,1-2H3,(H,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >6.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468387
(CHEMBL4284742)Show InChI InChI=1S/C9H9Cl2NO4S/c10-6-3-7(11)5-8(4-6)17(15,16)12-2-1-9(13)14/h3-5,12H,1-2H2,(H,13,14) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 6.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468378
(CHEMBL4294166)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1ccc(F)c(C(O)=O)c1F Show InChI InChI=1S/C18H13F2NO5S/c1-26-14-8-9-15(11-5-3-2-4-10(11)14)27(24,25)21-13-7-6-12(19)16(17(13)20)18(22)23/h2-9,21H,1H3,(H,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7.38E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50602760
(CHEMBL5177264)Show SMILES OCC1Cc2c(cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c12)-c1cc(C=O)ccn1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7.64E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.114030
BindingDB Entry DOI: 10.7270/Q2S186K7 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50468370
(CHEMBL4293576)Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)Nc1cccc(C(O)=O)c1F Show InChI InChI=1S/C18H14FNO5S/c1-25-15-9-10-16(12-6-3-2-5-11(12)15)26(23,24)20-14-8-4-7-13(17(14)19)18(21)22/h2-10,20H,1H3,(H,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 7.75E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fudan University
Curated by ChEMBL
| Assay Description
Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay |
Eur J Med Chem 154: 44-59 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.007
BindingDB Entry DOI: 10.7270/Q2BR8VWB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50560327
(CHEMBL4749037)Show SMILES [H][C@]12COC(=O)N1C[C@@H](CC2)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.0830 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390
BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM288531
((1R,3R,5S,6r)-3-[8- amino-1-(4-{[4- (trifluorometh...)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1C[C@H]2[C@@H](C1)[C@@H]2C(O)=O |r| Show InChI InChI=1S/C26H21F3N6O3/c27-26(28,29)15-5-6-31-18(11-15)33-24(36)13-3-1-12(2-4-13)20-21-22(30)32-7-8-35(21)23(34-20)14-9-16-17(10-14)19(16)25(37)38/h1-8,11,14,16-17,19H,9-10H2,(H2,30,32)(H,37,38)(H,31,33,36)/t14-,16+,17-,19- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079
BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50233382
(CHEMBL4074833)Show SMILES C[C@@]1(CCC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r| Show InChI InChI=1S/C28H27F3N6O3/c1-26(9-3-10-27(2,15-26)25(39)40)24-36-20(21-22(32)34-12-13-37(21)24)16-4-6-17(7-5-16)23(38)35-19-14-18(8-11-33-19)28(29,30)31/h4-8,11-14H,3,9-10,15H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t26-,27+/m1/s1 | PDB
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| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079
BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM288463
(4-(8-amino-1-(2- fluoro-4-((4- (trifluoromethyl) p...)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12C3C4C1C1C2C3C41C(O)=O |(-5.29,2.33,;-5.68,.84,;-7.19,.52,;-7.67,-.95,;-6.64,-2.09,;-5.13,-1.77,;-3.88,-2.68,;-2.64,-1.77,;-3.11,-.31,;-2.34,1.03,;-3.11,2.36,;-2.34,3.69,;-.8,3.69,;-.03,2.36,;-.8,1.03,;-.03,-.31,;-.03,5.03,;-.8,6.36,;1.51,5.03,;2.28,6.36,;3.82,6.36,;4.59,7.7,;3.82,9.03,;2.28,9.03,;1.51,7.7,;6.13,7.7,;6.9,9.03,;6.9,6.36,;7.67,7.7,;-4.65,-.31,;-3.88,-4.22,;-2.4,-4.61,;-1.63,-5.95,;-3.11,-5.55,;-4.45,-6.32,;-5.22,-4.99,;-3.73,-5.38,;-2.96,-6.72,;-2.96,-8.26,;-4.3,-9.03,;-1.63,-9.03,)| Show InChI InChI=1S/C28H18F4N6O3/c29-12-7-9(23(39)36-13-8-10(3-4-34-13)28(30,31)32)1-2-11(12)20-21-22(33)35-5-6-38(21)24(37-20)26-14-17-15(26)19-16(26)18(14)27(17,19)25(40)41/h1-8,14-19H,(H2,33,35)(H,40,41)(H,34,36,39) | PDB
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| PC cid
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| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Inc
Curated by ChEMBL
| Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N... |
Bioorg Med Chem Lett 27: 1471-1477 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.079
BindingDB Entry DOI: 10.7270/Q20867K5 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50401763
(CHEMBL2207565)Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(CC#N)nn1 |r,wU:7.8,1.0,wD:7.9,4.3,(16.15,-25.06,;15.39,-23.72,;13.86,-23.7,;13.11,-22.38,;13.88,-21.06,;15.41,-21.07,;16.16,-22.4,;13.13,-19.74,;12.34,-21.06,;11.79,-18.97,;10.45,-19.74,;10.45,-21.28,;9.23,-18.8,;7.75,-19.25,;6.87,-17.98,;7.81,-16.75,;9.27,-17.26,;14.34,-18.78,;15.81,-19.19,;16.67,-17.91,;18.21,-17.84,;19.04,-19.14,;19.87,-20.43,;15.7,-16.7,;14.26,-17.25,)| Show InChI InChI=1S/C18H23N5OS/c1-13-3-5-15(6-4-13)18(2,16-11-23(9-8-19)22-21-16)20-17(24)14-7-10-25-12-14/h7,10-13,15H,3-6,9H2,1-2H3,(H,20,24)/t13-,15-,18-/m0/s1 | PDB
MMDB
Reactome pathway
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UniProtKB/SwissProt
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| CHEMBL
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PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceutical
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence... |
Bioorg Med Chem Lett 22: 7189-93 (2012)
Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM267873
(4-(8-amino-3-{(3R)-1-[(3-methyloxetan-3-yl)carbony...)Show SMILES CC(=O)N1CCC[C@H](C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23F4N7O2/c1-14(38)36-9-2-3-16(13-36)24-35-21(22-23(31)33-8-10-37(22)24)18-5-4-15(11-19(18)27)25(39)34-20-12-17(6-7-32-20)26(28,29)30/h4-8,10-12,16H,2-3,9,13H2,1H3,(H2,31,33)(H,32,34,39)/t16-/m1/s1 | PDB
MMDB
NCI pathway
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KEGG
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DrugBank
antibodypedia
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| PC cid
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| Article
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| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Early Development and Discovery Sciences, MRL, Merck& Co., Inc., 126 East Lincoln Avenue, Rahway, NJ 07065, USA. Electronic address: sobhana.babu.boga@merck.com.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as s... |
Bioorg Med Chem Lett 27: 3939-3943 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.040
BindingDB Entry DOI: 10.7270/Q2959M2W |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50228403
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1 Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1 | PDB
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| Purchase
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| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay |
ACS Med Chem Lett 7: 498-501 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM255256
(US9481682, 4)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1 |r| Show InChI InChI=1S/C27H24F3N7O2/c28-27(29,30)18-9-10-32-20(13-18)34-26(39)16-3-1-15(2-4-16)22-23-24(31)33-11-12-36(23)25(35-22)17-5-6-19-7-8-21(38)37(19)14-17/h1-4,9-13,17,19H,5-8,14H2,(H2,31,33)(H,32,34,39)/t17-,19+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| PC cid
PC sid
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| Article
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| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390
BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM255290
(US9481682, 39)Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2COCC(=O)N2C1 |r| Show InChI InChI=1S/C27H23F4N7O3/c28-19-9-14(26(40)35-20-10-16(5-6-33-20)27(29,30)31)2-4-18(19)22-23-24(32)34-7-8-37(23)25(36-22)15-1-3-17-12-41-13-21(39)38(17)11-15/h2,4-10,15,17H,1,3,11-13H2,(H2,32,34)(H,33,35,40)/t15-,17+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as su... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127390
BindingDB Entry DOI: 10.7270/Q22N55Z9 |
More data for this
Ligand-Target Pair | |
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