BDBM119125 GS4

SMILES: CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc1cncs1

InChI Key: InChIKey=OWSUPSVMUSHQHC-IBGZPJMESA-N

Data: 1 IC50  2 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 3 hits for monomerid = 119125   

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))	BDBM119125 (GS4) Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.50E+4	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)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM119125 (GS4) Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.31E+4	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))	BDBM119125 (GS4) Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.50E+3	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)