BDBM50176903 CHEMBL3814877

SMILES: CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12

InChI Key: InChIKey=KSORMZFPXQKUAB-FQEVSTJZSA-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 = 50176903   

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))	BDBM50176903 (CHEMBL3814877) Show SMILES CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12 |r| Show InChI InChI=1S/C25H32N4O3S/c1-25(2,3)32-24(31)29-20(13-19-16-27-22-9-5-4-8-21(19)22)17-33-12-10-23(30)28-15-18-7-6-11-26-14-18/h4-9,11,14,16,20,27H,10,12-13,15,17H2,1-3H3,(H,28,30)(H,29,31)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a
University of California-Irvine Curated by ChEMBL					Assay Description Binding affinity to C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as spectral dissociatio...				J Med Chem 59: 4210-20 (2016) BindingDB Entry DOI: 10.7270/Q2Q52RKB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50176903 (CHEMBL3814877) Show SMILES CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12 |r| Show InChI InChI=1S/C25H32N4O3S/c1-25(2,3)32-24(31)29-20(13-19-16-27-22-9-5-4-8-21(19)22)17-33-12-10-23(30)28-15-18-7-6-11-26-14-18/h4-9,11,14,16,20,27H,10,12-13,15,17H2,1-3H3,(H,28,30)(H,29,31)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
University of California-Irvine Curated by ChEMBL					Assay Description Inhibition of C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as 7-benzyloxy-4-(trifluorome...				J Med Chem 59: 4210-20 (2016) BindingDB Entry DOI: 10.7270/Q2Q52RKB
					More data for this Ligand-Target Pair				3D Structure (crystal)