BDBM119129 GS8

SMILES: CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1

InChI Key: InChIKey=BKYKAZAUMANNMI-FTBPSBKWSA-N

Data: 1 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 119129   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM119129 (GS8) Show SMILES CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r| Show InChI InChI=1S/C28H35N3O3S/c1-3-21(2)27(32)30-24(16-22-10-6-4-7-11-22)14-15-25(17-23-12-8-5-9-13-23)31-28(33)34-19-26-18-29-20-35-26/h4-13,18,20-21,24-25H,3,14-17,19H2,1-2H3,(H,30,32)(H,31,33)/t21-,24+,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	160	n/a	n/a	n/a	7.4	n/a
University of California at Irvine					Assay Description Ligand binidng to CYP3A4 was monitored in 50 mM phosphate (pH 7.4) containing 20% glycerol and 1 mM DTT. The protein was titrated with small aliquots...				Biochemistry 52: 4474-81 (2013) Article DOI: 10.1021/bi4005396 BindingDB Entry DOI: 10.7270/Q2PZ57GJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM119129 (GS8) Show SMILES CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r| Show InChI InChI=1S/C28H35N3O3S/c1-3-21(2)27(32)30-24(16-22-10-6-4-7-11-22)14-15-25(17-23-12-8-5-9-13-23)31-28(33)34-19-26-18-29-20-35-26/h4-13,18,20-21,24-25H,3,14-17,19H2,1-2H3,(H,30,32)(H,31,33)/t21-,24+,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California at Irvine					Assay Description The inhibitory potency of compounds GS4-GS8 on the 7-benzyloxy-4-(trifluoromethyl)coumarin hydroxylase activity of CYP3A4 was evaluated according to ...				Biochemistry 52: 4474-81 (2013) Article DOI: 10.1021/bi4005396 BindingDB Entry DOI: 10.7270/Q2PZ57GJ
					More data for this Ligand-Target Pair				3D Structure (crystal)