BDBM50306600 3-(4-((S)-1-cyclopentyl-1-(quinolin-6-ylmethylamino)ethyl)-1H-1,2,3-triazol-1-yl)-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one::CHEMBL592646

SMILES: CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncccc2c1)C1CCCC1

InChI Key: InChIKey=XBQOGPRXCCTYMI-AKWYTYQQSA-N

Data: 1 KI  2 IC50

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 = 50306600   

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
Cruzipain (Trypanosoma cruzi)	BDBM50306600 (3-(4-((S)-1-cyclopentyl-1-(quinolin-6-ylmethylamin...) Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncccc2c1)C1CCCC1 |r| Show InChI InChI=1S/C32H35F4N5O2/c1-3-4-11-26(27(42)19-43-31-29(35)23(33)16-24(34)30(31)36)41-18-28(39-40-41)32(2,22-9-5-6-10-22)38-17-20-12-13-25-21(15-20)8-7-14-37-25/h7-8,12-16,18,22,26,38H,3-6,9-11,17,19H2,1-2H3/t26?,32-/m0/s1	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain				J Med Chem 53: 1763-73 (2010) Article DOI: 10.1021/jm901633v BindingDB Entry DOI: 10.7270/Q21N8172
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50306600 (3-(4-((S)-1-cyclopentyl-1-(quinolin-6-ylmethylamin...) Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncccc2c1)C1CCCC1 |r| Show InChI InChI=1S/C32H35F4N5O2/c1-3-4-11-26(27(42)19-43-31-29(35)23(33)16-24(34)30(31)36)41-18-28(39-40-41)32(2,22-9-5-6-10-22)38-17-20-12-13-25-21(15-20)8-7-14-37-25/h7-8,12-16,18,22,26,38H,3-6,9-11,17,19H2,1-2H3/t26?,32-/m0/s1	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay				Bioorg Med Chem Lett 25: 4834-7 (2015) BindingDB Entry DOI: 10.7270/Q2H133TR
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50306600 (3-(4-((S)-1-cyclopentyl-1-(quinolin-6-ylmethylamin...) Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncccc2c1)C1CCCC1 |r| Show InChI InChI=1S/C32H35F4N5O2/c1-3-4-11-26(27(42)19-43-31-29(35)23(33)16-24(34)30(31)36)41-18-28(39-40-41)32(2,22-9-5-6-10-22)38-17-20-12-13-25-21(15-20)8-7-14-37-25/h7-8,12-16,18,22,26,38H,3-6,9-11,17,19H2,1-2H3/t26?,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 25: 4834-7 (2015) BindingDB Entry DOI: 10.7270/Q2H133TR
					More data for this Ligand-Target Pair