Found 54 hits of Enzyme Inhibition Constant Data 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 |
|---|
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50197090
(CHEMBL3970105)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=S)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4OS/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(29)28-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,29) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
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
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50197092
(CHEMBL3947458)Show InChI InChI=1S/C19H16ClNO2/c1-11(2)18-17(19(22)23)16(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-18/h3-11H,1-2H3,(H,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
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PC sid
PDB
UniChem
Similars
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50197087
(CHEMBL3950316)Show SMILES Cc1cc(Cl)cc2c(-c3ccccc3)c(C(O)=O)c(nc12)N1CCCCC1 Show InChI InChI=1S/C22H21ClN2O2/c1-14-12-16(23)13-17-18(15-8-4-2-5-9-15)19(22(26)27)21(24-20(14)17)25-10-6-3-7-11-25/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,26,27) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50197088
(CHEMBL3979347)Show SMILES CC(C)c1cccc(c1)-c1c(C(O)=O)c(nc2ccc(Cl)cc12)N(C)C Show InChI InChI=1S/C21H21ClN2O2/c1-12(2)13-6-5-7-14(10-13)18-16-11-15(22)8-9-17(16)23-20(24(3)4)19(18)21(25)26/h5-12H,1-4H3,(H,25,26) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50197086
(CHEMBL3971182)Show SMILES OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1-c1ccccc1)N1CCCCC1 Show InChI InChI=1S/C21H18Cl2N2O2/c22-14-11-15-17(13-7-3-1-4-8-13)18(21(26)27)20(24-19(15)16(23)12-14)25-9-5-2-6-10-25/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,26,27) | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
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| PDB
Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50197089
(CHEMBL3889982)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
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PDB
UniChem
Similars
| PDB
Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50197094
(CHEMBL3941588)Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1 Show InChI InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
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PDB
UniChem
Similars
| PDB
Article
PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein 5
(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
| 86 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b... |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein, heart
(Homo sapiens (Human)) | BDBM50197091
(CHEMBL1738980)Show InChI InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 93 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein, heart
(Homo sapiens (Human)) | BDBM50197087
(CHEMBL3950316)Show SMILES Cc1cc(Cl)cc2c(-c3ccccc3)c(C(O)=O)c(nc12)N1CCCCC1 Show InChI InChI=1S/C22H21ClN2O2/c1-14-12-16(23)13-17-18(15-8-4-2-5-9-15)19(22(26)27)21(24-20(14)17)25-10-6-3-7-11-25/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50197087
(CHEMBL3950316)Show SMILES Cc1cc(Cl)cc2c(-c3ccccc3)c(C(O)=O)c(nc12)N1CCCCC1 Show InChI InChI=1S/C22H21ClN2O2/c1-14-12-16(23)13-17-18(15-8-4-2-5-9-15)19(22(26)27)21(24-20(14)17)25-10-6-3-7-11-25/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,26,27) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b... |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50197091
(CHEMBL1738980)Show InChI InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 105 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50197086
(CHEMBL3971182)Show SMILES OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1-c1ccccc1)N1CCCCC1 Show InChI InChI=1S/C21H18Cl2N2O2/c22-14-11-15-17(13-7-3-1-4-8-13)18(21(26)27)20(24-19(15)16(23)12-14)25-9-5-2-6-10-25/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,26,27) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b... |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50197090
(CHEMBL3970105)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=S)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4OS/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(29)28-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,29) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 133 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b... |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50197089
(CHEMBL3889982)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 167 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b... |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, heart
(Homo sapiens (Human)) | BDBM50197092
(CHEMBL3947458)Show InChI InChI=1S/C19H16ClNO2/c1-11(2)18-17(19(22)23)16(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-18/h3-11H,1-2H3,(H,22,23) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, heart
(Homo sapiens (Human)) | BDBM50197086
(CHEMBL3971182)Show SMILES OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1-c1ccccc1)N1CCCCC1 Show InChI InChI=1S/C21H18Cl2N2O2/c22-14-11-15-17(13-7-3-1-4-8-13)18(21(26)27)20(24-19(15)16(23)12-14)25-9-5-2-6-10-25/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50197094
(CHEMBL3941588)Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1 Show InChI InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b... |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50197092
(CHEMBL3947458)Show InChI InChI=1S/C19H16ClNO2/c1-11(2)18-17(19(22)23)16(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-18/h3-11H,1-2H3,(H,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b... |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fatty acid-binding protein, heart
(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
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, heart
(Homo sapiens (Human)) | BDBM50197090
(CHEMBL3970105)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=S)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4OS/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(29)28-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50197088
(CHEMBL3979347)Show SMILES CC(C)c1cccc(c1)-c1c(C(O)=O)c(nc2ccc(Cl)cc12)N(C)C Show InChI InChI=1S/C21H21ClN2O2/c1-12(2)13-6-5-7-14(10-13)18-16-11-15(22)8-9-17(16)23-20(24(3)4)19(18)21(25)26/h5-12H,1-4H3,(H,25,26) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b... |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, heart
(Homo sapiens (Human)) | BDBM50197089
(CHEMBL3889982)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 9.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, heart
(Homo sapiens (Human)) | BDBM50197094
(CHEMBL3941588)Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1 Show InChI InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 1.02E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, heart
(Homo sapiens (Human)) | BDBM50197088
(CHEMBL3979347)Show SMILES CC(C)c1cccc(c1)-c1c(C(O)=O)c(nc2ccc(Cl)cc12)N(C)C Show InChI InChI=1S/C21H21ClN2O2/c1-12(2)13-6-5-7-14(10-13)18-16-11-15(22)8-9-17(16)23-20(24(3)4)19(18)21(25)26/h5-12H,1-4H3,(H,25,26) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.24E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50197091
(CHEMBL1738980)Show InChI InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| >2.32E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b... |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50197090
(CHEMBL3970105)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=S)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4OS/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(29)28-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50197088
(CHEMBL3979347)Show SMILES CC(C)c1cccc(c1)-c1c(C(O)=O)c(nc2ccc(Cl)cc12)N(C)C Show InChI InChI=1S/C21H21ClN2O2/c1-12(2)13-6-5-7-14(10-13)18-16-11-15(22)8-9-17(16)23-20(24(3)4)19(18)21(25)26/h5-12H,1-4H3,(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50197089
(CHEMBL3889982)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50197087
(CHEMBL3950316)Show SMILES Cc1cc(Cl)cc2c(-c3ccccc3)c(C(O)=O)c(nc12)N1CCCCC1 Show InChI InChI=1S/C22H21ClN2O2/c1-14-12-16(23)13-17-18(15-8-4-2-5-9-15)19(22(26)27)21(24-20(14)17)25-10-6-3-7-11-25/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50197090
(CHEMBL3970105)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=S)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4OS/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(29)28-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50197087
(CHEMBL3950316)Show SMILES Cc1cc(Cl)cc2c(-c3ccccc3)c(C(O)=O)c(nc12)N1CCCCC1 Show InChI InChI=1S/C22H21ClN2O2/c1-14-12-16(23)13-17-18(15-8-4-2-5-9-15)19(22(26)27)21(24-20(14)17)25-10-6-3-7-11-25/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50197086
(CHEMBL3971182)Show SMILES OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1-c1ccccc1)N1CCCCC1 Show InChI InChI=1S/C21H18Cl2N2O2/c22-14-11-15-17(13-7-3-1-4-8-13)18(21(26)27)20(24-19(15)16(23)12-14)25-9-5-2-6-10-25/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(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
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50197089
(CHEMBL3889982)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50197087
(CHEMBL3950316)Show SMILES Cc1cc(Cl)cc2c(-c3ccccc3)c(C(O)=O)c(nc12)N1CCCCC1 Show InChI InChI=1S/C22H21ClN2O2/c1-14-12-16(23)13-17-18(15-8-4-2-5-9-15)19(22(26)27)21(24-20(14)17)25-10-6-3-7-11-25/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,26,27) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50197090
(CHEMBL3970105)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=S)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4OS/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(29)28-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,29) | PDB
UniProtKB/SwissProt
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50197089
(CHEMBL3889982)Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50197091
(CHEMBL1738980)Show InChI InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
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| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50197086
(CHEMBL3971182)Show SMILES OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1-c1ccccc1)N1CCCCC1 Show InChI InChI=1S/C21H18Cl2N2O2/c22-14-11-15-17(13-7-3-1-4-8-13)18(21(26)27)20(24-19(15)16(23)12-14)25-9-5-2-6-10-25/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50197088
(CHEMBL3979347)Show SMILES CC(C)c1cccc(c1)-c1c(C(O)=O)c(nc2ccc(Cl)cc12)N(C)C Show InChI InChI=1S/C21H21ClN2O2/c1-12(2)13-6-5-7-14(10-13)18-16-11-15(22)8-9-17(16)23-20(24(3)4)19(18)21(25)26/h5-12H,1-4H3,(H,25,26) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50197092
(CHEMBL3947458)Show InChI InChI=1S/C19H16ClNO2/c1-11(2)18-17(19(22)23)16(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-18/h3-11H,1-2H3,(H,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50197094
(CHEMBL3941588)Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1 Show InChI InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50197091
(CHEMBL1738980)Show InChI InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50197094
(CHEMBL3941588)Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1 Show InChI InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50197088
(CHEMBL3979347)Show SMILES CC(C)c1cccc(c1)-c1c(C(O)=O)c(nc2ccc(Cl)cc12)N(C)C Show InChI InChI=1S/C21H21ClN2O2/c1-12(2)13-6-5-7-14(10-13)18-16-11-15(22)8-9-17(16)23-20(24(3)4)19(18)21(25)26/h5-12H,1-4H3,(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50197094
(CHEMBL3941588)Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1 Show InChI InChI=1S/C21H19ClN2O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21(25)26)20(23-17)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50197086
(CHEMBL3971182)Show SMILES OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1-c1ccccc1)N1CCCCC1 Show InChI InChI=1S/C21H18Cl2N2O2/c22-14-11-15-17(13-7-3-1-4-8-13)18(21(26)27)20(24-19(15)16(23)12-14)25-9-5-2-6-10-25/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,26,27) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50197092
(CHEMBL3947458)Show InChI InChI=1S/C19H16ClNO2/c1-11(2)18-17(19(22)23)16(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-18/h3-11H,1-2H3,(H,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50197092
(CHEMBL3947458)Show InChI InChI=1S/C19H16ClNO2/c1-11(2)18-17(19(22)23)16(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-18/h3-11H,1-2H3,(H,22,23) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50197091
(CHEMBL1738980)Show InChI InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem Lett 26: 5092-5097 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69 |
More data for this
Ligand-Target Pair | |
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