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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetyl-CoA carboxylase 1 (ACC1)' and Ligand = 'BDBM50439636'   
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
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439636
PNG
(CHEMBL2419592 | US8993586, 85)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3ccc4[nH]cc(Cl)c4c3)NC(=O)c2n1
Show InChI InChI=1S/C23H26ClN5O2/c1-22(2,3)29-13-15-11-23(26-20(30)19(15)27-29)6-8-28(9-7-23)21(31)14-4-5-18-16(10-14)17(24)12-25-18/h4-5,10,12-13,25H,6-9,11H2,1-3H3,(H,26,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439636
PNG
(CHEMBL2419592 | US8993586, 85)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3ccc4[nH]cc(Cl)c4c3)NC(=O)c2n1
Show InChI InChI=1S/C23H26ClN5O2/c1-22(2,3)29-13-15-11-23(26-20(30)19(15)27-29)6-8-28(9-7-23)21(31)14-4-5-18-16(10-14)17(24)12-25-18/h4-5,10,12-13,25H,6-9,11H2,1-3H3,(H,26,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a 27n/an/an/an/a7.5n/a



Pfizer Inc.

US Patent


Assay Description
Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-c...


US Patent US8993586 (2015)


BindingDB Entry DOI: 10.7270/Q2N58K43
More data for this
Ligand-Target Pair