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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A1' and Ligand = 'BDBM261607'   
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
Cytochrome P450 3A1


(Rattus norvegicus (rat))		BDBM261607
PNG
(US10513499, Compound 18 | US11254644, Compound 18 ...)
Show SMILES OC(=O)Cc1cccc(CSc2nc(-c3cccs3)c(C#N)c(=O)[nH]2)c1
Show InChI InChI=1S/C18H13N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7H,8,10H2,(H,22,23)(H,20,21,24)
UniProtKB/SwissProt

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MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



TES Pharma S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat CYP3A1 expressed in baculosomes expression system using fluorogenic-BOMCC as substrate by fluorescent homogeneous assay

J Med Chem 61: 745-759 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01254
BindingDB Entry DOI: 10.7270/Q22J6F80
More data for this
Ligand-Target Pair