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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Fatty acid synthase' and Ligand = 'BDBM50426435'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426435
PNG
(CHEMBL2322370)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCOCC1
Show InChI InChI=1S/C31H32N6O2/c1-20-15-21(2)26(31(38)37-9-7-24(8-10-37)23-5-3-22(18-32)4-6-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36-11-13-39-14-12-36/h3-6,15-17,19,24H,7-14H2,1-2H3,(H,34,35)
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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 40n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426435
PNG
(CHEMBL2322370)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCOCC1
Show InChI InChI=1S/C31H32N6O2/c1-20-15-21(2)26(31(38)37-9-7-24(8-10-37)23-5-3-22(18-32)4-6-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36-11-13-39-14-12-36/h3-6,15-17,19,24H,7-14H2,1-2H3,(H,34,35)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 73n/an/an/an/an/an/a



3-V Biosciences, Inc.

US Patent


Assay Description
The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FAS...


US Patent US8871790 (2014)


BindingDB Entry DOI: 10.7270/Q2PG1QD3
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50426435
PNG
(CHEMBL2322370)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCOCC1
Show InChI InChI=1S/C31H32N6O2/c1-20-15-21(2)26(31(38)37-9-7-24(8-10-37)23-5-3-22(18-32)4-6-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36-11-13-39-14-12-36/h3-6,15-17,19,24H,7-14H2,1-2H3,(H,34,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 316n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair