Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 753.9 BDBM50010410

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Renin (Homo sapiens (Human))	BDBM50010410 (CHEMBL323006 | [4-(3-{1-[(4-Amino-2-methyl-pyrimid...) Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N Show InChI InChI=1S/C40H63N7O7/c1-7-25(2)36(38(52)43-24-29-23-42-26(3)44-37(29)41)47-35(51)22-33(49)31(21-28-16-12-9-13-17-28)45-34(50)19-18-32(48)30(20-27-14-10-8-11-15-27)46-39(53)54-40(4,5)6/h8,10-11,14-15,23,25,28,30-33,36,48-49H,7,9,12-13,16-22,24H2,1-6H3,(H,43,52)(H,45,50)(H,46,53)(H,47,51)(H2,41,42,44)/t25-,30-,31-,32+,33-,36-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
E. Merck Darmstadt Curated by ChEMBL					Assay Description In vitro for inhibitory activity against human renin				J Med Chem 34: 3267-80 (1991) BindingDB Entry DOI: 10.7270/Q2G161FT
					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50010410 (CHEMBL323006 | [4-(3-{1-[(4-Amino-2-methyl-pyrimid...) Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N Show InChI InChI=1S/C40H63N7O7/c1-7-25(2)36(38(52)43-24-29-23-42-26(3)44-37(29)41)47-35(51)22-33(49)31(21-28-16-12-9-13-17-28)45-34(50)19-18-32(48)30(20-27-14-10-8-11-15-27)46-39(53)54-40(4,5)6/h8,10-11,14-15,23,25,28,30-33,36,48-49H,7,9,12-13,16-22,24H2,1-6H3,(H,43,52)(H,45,50)(H,46,53)(H,47,51)(H2,41,42,44)/t25-,30-,31-,32+,33-,36-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
E. Merck Darmstadt Curated by ChEMBL					Assay Description In vitro inhibitory activity against porcine Pepsin.				J Med Chem 34: 3267-80 (1991) BindingDB Entry DOI: 10.7270/Q2G161FT
					More data for this Ligand-Target Pair
Cathepsin D (Bos taurus)	BDBM50010410 (CHEMBL323006 | [4-(3-{1-[(4-Amino-2-methyl-pyrimid...) Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N Show InChI InChI=1S/C40H63N7O7/c1-7-25(2)36(38(52)43-24-29-23-42-26(3)44-37(29)41)47-35(51)22-33(49)31(21-28-16-12-9-13-17-28)45-34(50)19-18-32(48)30(20-27-14-10-8-11-15-27)46-39(53)54-40(4,5)6/h8,10-11,14-15,23,25,28,30-33,36,48-49H,7,9,12-13,16-22,24H2,1-6H3,(H,43,52)(H,45,50)(H,46,53)(H,47,51)(H2,41,42,44)/t25-,30-,31-,32+,33-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
E. Merck Darmstadt Curated by ChEMBL					Assay Description In vitro inhibitory activity against bovine Cathepsin D				J Med Chem 34: 3267-80 (1991) BindingDB Entry DOI: 10.7270/Q2G161FT
					More data for this Ligand-Target Pair