BDBM50008139 2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propionylamino]-pent-4-enoic acid [1-cyclohexylmethyl-3,3-difluoro-3-(2-morpholin-4-yl-ethylcarbamoyl)-2-oxo-propyl]-amide::2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propionylamino]-pent-4-enoic acid [1-cyclohexylmethyl-3,3-difluoro-3-(2-morpholin-4-yl-ethylcarbamoyl)-2-oxo-propyl]-amide; Hydrate; CH3SO3H::CHEMBL287423

SMILES: FC(F)(C(=O)NCCN1CCOCC1)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1

InChI Key: InChIKey=MQDDTALXSBQTQP-DTXPUJKBSA-N

Data: 4 KI  3 IC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50008139   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cathepsin E (Homo sapiens (Human))	BDBM50008139 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES FC(F)(C(=O)NCCN1CCOCC1)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Binding affinity against human cathepsin E				J Med Chem 36: 2614-20 (1993) Article DOI: 10.1021/jm00070a004 BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Pepsinogen C (Homo sapiens (Human))	BDBM50008139 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES FC(F)(C(=O)NCCN1CCOCC1)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Binding affinity against human gastricsin				J Med Chem 36: 2614-20 (1993) Article DOI: 10.1021/jm00070a004 BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Pepsinogen A5 (Homo sapiens (Human))	BDBM50008139 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES FC(F)(C(=O)NCCN1CCOCC1)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Binding affinity against human pepsin				J Med Chem 36: 2614-20 (1993) Article DOI: 10.1021/jm00070a004 BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50008139 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES FC(F)(C(=O)NCCN1CCOCC1)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Binding affinity against human cathepsin D				J Med Chem 36: 2614-20 (1993) Article DOI: 10.1021/jm00070a004 BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50008139 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES FC(F)(C(=O)NCCN1CCOCC1)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibitory activity against monkey renin				J Med Chem 36: 2614-20 (1993) Article DOI: 10.1021/jm00070a004 BindingDB Entry DOI: 10.7270/Q2X0664J
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50008139 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES FC(F)(C(=O)NCCN1CCOCC1)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.				J Med Chem 35: 2-14 (1992) Article DOI: 10.1021/jm00079a001 BindingDB Entry DOI: 10.7270/Q22J6CGV
					More data for this Ligand-Target Pair
Cathepsin D (Bos taurus)	BDBM50008139 (2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...) Show SMILES FC(F)(C(=O)NCCN1CCOCC1)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	164	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against bovine Cathepsin D				J Med Chem 35: 2-14 (1992) Article DOI: 10.1021/jm00079a001 BindingDB Entry DOI: 10.7270/Q22J6CGV
					More data for this Ligand-Target Pair