BDBM50263625 CHEMBL4060895

SMILES: Fc1ccc(cn1)-n1ncc(n1)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)NC1(CC1)C#N

InChI Key: InChIKey=BOVUCBVHLWEVEP-HNNXBMFYSA-N

Data: 2 KI  3 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 5 hits for monomerid = 50263625   

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
Rhodesain (Trypanosoma brucei rhodesiense)	BDBM50263625 (CHEMBL4060895) Show SMILES Fc1ccc(cn1)-n1ncc(n1)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C22H16ClF4N7O3/c23-14-7-12(1-3-17(14)37-22(25,26)27)8-15(20(36)32-21(11-28)5-6-21)31-19(35)16-10-30-34(33-16)13-2-4-18(24)29-9-13/h1-4,7,9-10,15H,5-6,8H2,(H,31,35)(H,32,36)/t15-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland. Curated by ChEMBL					Assay Description Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method				J Med Chem 61: 3370-3388 (2018) Article DOI: 10.1021/acs.jmedchem.7b01870 BindingDB Entry DOI: 10.7270/Q2MC92GH
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50263625 (CHEMBL4060895) Show SMILES Fc1ccc(cn1)-n1ncc(n1)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C22H16ClF4N7O3/c23-14-7-12(1-3-17(14)37-22(25,26)27)8-15(20(36)32-21(11-28)5-6-21)31-19(35)16-10-30-34(33-16)13-2-4-18(24)29-9-13/h1-4,7,9-10,15H,5-6,8H2,(H,31,35)(H,32,36)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	143	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland. Curated by ChEMBL					Assay Description Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method				J Med Chem 61: 3370-3388 (2018) Article DOI: 10.1021/acs.jmedchem.7b01870 BindingDB Entry DOI: 10.7270/Q2MC92GH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50263625 (CHEMBL4060895) Show SMILES Fc1ccc(cn1)-n1ncc(n1)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C22H16ClF4N7O3/c23-14-7-12(1-3-17(14)37-22(25,26)27)8-15(20(36)32-21(11-28)5-6-21)31-19(35)16-10-30-34(33-16)13-2-4-18(24)29-9-13/h1-4,7,9-10,15H,5-6,8H2,(H,31,35)(H,32,36)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using DBF as substrate by fluorescence assay				J Med Chem 61: 3370-3388 (2018) Article DOI: 10.1021/acs.jmedchem.7b01870 BindingDB Entry DOI: 10.7270/Q2MC92GH
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50263625 (CHEMBL4060895) Show SMILES Fc1ccc(cn1)-n1ncc(n1)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C22H16ClF4N7O3/c23-14-7-12(1-3-17(14)37-22(25,26)27)8-15(20(36)32-21(11-28)5-6-21)31-19(35)16-10-30-34(33-16)13-2-4-18(24)29-9-13/h1-4,7,9-10,15H,5-6,8H2,(H,31,35)(H,32,36)/t15-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using AMMC as substrate by fluorescence assay				J Med Chem 61: 3370-3388 (2018) Article DOI: 10.1021/acs.jmedchem.7b01870 BindingDB Entry DOI: 10.7270/Q2MC92GH
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50263625 (CHEMBL4060895) Show SMILES Fc1ccc(cn1)-n1ncc(n1)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C22H16ClF4N7O3/c23-14-7-12(1-3-17(14)37-22(25,26)27)8-15(20(36)32-21(11-28)5-6-21)31-19(35)16-10-30-34(33-16)13-2-4-18(24)29-9-13/h1-4,7,9-10,15H,5-6,8H2,(H,31,35)(H,32,36)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using MFC as substrate by fluorescence assay				J Med Chem 61: 3370-3388 (2018) Article DOI: 10.1021/acs.jmedchem.7b01870 BindingDB Entry DOI: 10.7270/Q2MC92GH
					More data for this Ligand-Target Pair