BDBM139995 US8901295, F428

SMILES: CCOC(=O)CNC(=O)NCc1ccc(N)cc1

InChI Key: InChIKey=UCMPTJMHPJQEED-UHFFFAOYSA-N

Data: 3 KI  3 IC50  1 Kd

PDB links: 5 PDB IDs match 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 9 hits for monomerid = 139995   

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
Peptidyl-prolyl cis-trans isomerase D (Homo sapiens (Human))	BDBM139995 (US8901295, F428) Show SMILES CCOC(=O)CNC(=O)NCc1ccc(N)cc1 Show InChI InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of Cyclophilin D (unknown origin) activity in absence of detergent				J Med Chem 59: 2596-611 (2016) BindingDB Entry DOI: 10.7270/Q2474CR6
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase D (Homo sapiens (Human))	BDBM139995 (US8901295, F428) Show SMILES CCOC(=O)CNC(=O)NCc1ccc(N)cc1 Show InChI InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of Cyclophilin D (unknown origin) activity preincubated for 15 mins followed Suc-AAPF-pNA substrate addition by chymotrypsin coupled based...				J Med Chem 59: 2596-611 (2016) BindingDB Entry DOI: 10.7270/Q2474CR6
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM139995 (US8901295, F428) Show SMILES CCOC(=O)CNC(=O)NCc1ccc(N)cc1 Show InChI InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	1.68E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boston University Curated by ChEMBL					Assay Description Inhibition of Cyclophilin A (unknown origin)				J Med Chem 62: 10005-10025 (2019) Article DOI: 10.1021/acs.jmedchem.8b01732
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclophilin B (CypB) (Homo sapiens (Human))	BDBM139995 (US8901295, F428) Show SMILES CCOC(=O)CNC(=O)NCc1ccc(N)cc1 Show InChI InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	n/a	n/a	6.10E+3	n/a	n/a	n/a	n/a	7.8	20
Institut National de la Sante et de la Recherche Medicale (INSERM); Universite Montpellier 1; Universite Paris-EST Creteil val de Marne; Assistance Publique-Hopitaux de Paris; Centre National de la Recherche Scientifique US Patent					Assay Description Cyclophilin PPlase activity was measured at 20 C. by using the standard chymotrypsin coupled assay (Kofron J L, Kuzmic P, Kishore V, Colon-Bonilla E,...				US Patent US8901295 (2014) BindingDB Entry DOI: 10.7270/Q2R49PGS
					More data for this Ligand-Target Pair
Cyclophilin D (CypD) (Homo sapiens (Human))	BDBM139995 (US8901295, F428) Show SMILES CCOC(=O)CNC(=O)NCc1ccc(N)cc1 Show InChI InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	n/a	n/a	6.20E+3	n/a	n/a	n/a	n/a	7.8	20
Institut National de la Sante et de la Recherche Medicale (INSERM); Universite Montpellier 1; Universite Paris-EST Creteil val de Marne; Assistance Publique-Hopitaux de Paris; Centre National de la Recherche Scientifique US Patent					Assay Description Cyclophilin PPlase activity was measured at 20 C. by using the standard chymotrypsin coupled assay (Kofron J L, Kuzmic P, Kishore V, Colon-Bonilla E,...				US Patent US8901295 (2014) BindingDB Entry DOI: 10.7270/Q2R49PGS
					More data for this Ligand-Target Pair
Cyclophilin B (CypB) (Homo sapiens (Human))	BDBM139995 (US8901295, F428) Show SMILES CCOC(=O)CNC(=O)NCc1ccc(N)cc1 Show InChI InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase D (Homo sapiens (Human))	BDBM139995 (US8901295, F428) Show SMILES CCOC(=O)CNC(=O)NCc1ccc(N)cc1 Show InChI InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calorimetry				J Med Chem 59: 2596-611 (2016) BindingDB Entry DOI: 10.7270/Q2474CR6
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM139995 (US8901295, F428) Show SMILES CCOC(=O)CNC(=O)NCc1ccc(N)cc1 Show InChI InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB	n/a	n/a	1.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclophilin A (CYPA) (Homo sapiens (Human))	BDBM139995 (US8901295, F428) Show SMILES CCOC(=O)CNC(=O)NCc1ccc(N)cc1 Show InChI InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	n/a	n/a	1.68E+4	n/a	n/a	n/a	n/a	7.8	20
Institut National de la Sante et de la Recherche Medicale (INSERM); Universite Montpellier 1; Universite Paris-EST Creteil val de Marne; Assistance Publique-Hopitaux de Paris; Centre National de la Recherche Scientifique US Patent					Assay Description Cyclophilin PPlase activity was measured at 20 C. by using the standard chymotrypsin coupled assay (Kofron J L, Kuzmic P, Kishore V, Colon-Bonilla E,...				US Patent US8901295 (2014) BindingDB Entry DOI: 10.7270/Q2R49PGS
					More data for this Ligand-Target Pair