Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 447.5 BDBM50063137

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

Found 8 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
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50063137 ((R)-3-Methyl-2-{4-[2-(4-methylsulfanyl-phenyl)-2H-...) Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccc(cc1)S(=O)(=O)N[C@H](C(C)C)C(O)=O Show InChI InChI=1S/C19H21N5O4S2/c1-12(2)17(19(25)26)22-30(27,28)16-10-4-13(5-11-16)18-20-23-24(21-18)14-6-8-15(29-3)9-7-14/h4-12,17,22H,1-3H3,(H,25,26)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Inhibitory activity against human gelatinase B (Matrix metalloproteinase-9)				J Med Chem 41: 640-9 (1998) Article DOI: 10.1021/jm9707582 BindingDB Entry DOI: 10.7270/Q2HD7TS9
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50063137 ((R)-3-Methyl-2-{4-[2-(4-methylsulfanyl-phenyl)-2H-...) Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccc(cc1)S(=O)(=O)N[C@H](C(C)C)C(O)=O Show InChI InChI=1S/C19H21N5O4S2/c1-12(2)17(19(25)26)22-30(27,28)16-10-4-13(5-11-16)18-20-23-24(21-18)14-6-8-15(29-3)9-7-14/h4-12,17,22H,1-3H3,(H,25,26)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Inhibitory activity against human gelatinase A (matrix metalloproteinase-2 MMP2)				J Med Chem 41: 640-9 (1998) Article DOI: 10.1021/jm9707582 BindingDB Entry DOI: 10.7270/Q2HD7TS9
					More data for this Ligand-Target Pair
Neprilysin (Rattus norvegicus (Rat))	BDBM50063137 ((R)-3-Methyl-2-{4-[2-(4-methylsulfanyl-phenyl)-2H-...) Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccc(cc1)S(=O)(=O)N[C@H](C(C)C)C(O)=O Show InChI InChI=1S/C19H21N5O4S2/c1-12(2)17(19(25)26)22-30(27,28)16-10-4-13(5-11-16)18-20-23-24(21-18)14-6-8-15(29-3)9-7-14/h4-12,17,22H,1-3H3,(H,25,26)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL 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
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Inhibitory activity against neutral endopeptidase (NEP)				J Med Chem 41: 640-9 (1998) Article DOI: 10.1021/jm9707582 BindingDB Entry DOI: 10.7270/Q2HD7TS9
					More data for this Ligand-Target Pair
Stromelysin-1 (Homo sapiens (Human))	BDBM50063137 ((R)-3-Methyl-2-{4-[2-(4-methylsulfanyl-phenyl)-2H-...) Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccc(cc1)S(=O)(=O)N[C@H](C(C)C)C(O)=O Show InChI InChI=1S/C19H21N5O4S2/c1-12(2)17(19(25)26)22-30(27,28)16-10-4-13(5-11-16)18-20-23-24(21-18)14-6-8-15(29-3)9-7-14/h4-12,17,22H,1-3H3,(H,25,26)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Inhibitory activity against Matrix metalloproteinase-3				J Med Chem 41: 640-9 (1998) Article DOI: 10.1021/jm9707582 BindingDB Entry DOI: 10.7270/Q2HD7TS9
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50063137 ((R)-3-Methyl-2-{4-[2-(4-methylsulfanyl-phenyl)-2H-...) Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccc(cc1)S(=O)(=O)N[C@H](C(C)C)C(O)=O Show InChI InChI=1S/C19H21N5O4S2/c1-12(2)17(19(25)26)22-30(27,28)16-10-4-13(5-11-16)18-20-23-24(21-18)14-6-8-15(29-3)9-7-14/h4-12,17,22H,1-3H3,(H,25,26)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Inhibitory activity against Angiotensin I converting enzyme				J Med Chem 41: 640-9 (1998) Article DOI: 10.1021/jm9707582 BindingDB Entry DOI: 10.7270/Q2HD7TS9
					More data for this Ligand-Target Pair
Matrilysin (Homo sapiens (Human))	BDBM50063137 ((R)-3-Methyl-2-{4-[2-(4-methylsulfanyl-phenyl)-2H-...) Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccc(cc1)S(=O)(=O)N[C@H](C(C)C)C(O)=O Show InChI InChI=1S/C19H21N5O4S2/c1-12(2)17(19(25)26)22-30(27,28)16-10-4-13(5-11-16)18-20-23-24(21-18)14-6-8-15(29-3)9-7-14/h4-12,17,22H,1-3H3,(H,25,26)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Inhibitory activity against Matrix metalloproteinase-7				J Med Chem 41: 640-9 (1998) Article DOI: 10.1021/jm9707582 BindingDB Entry DOI: 10.7270/Q2HD7TS9
					More data for this Ligand-Target Pair
Interstitial collagenase (Homo sapiens (Human))	BDBM50063137 ((R)-3-Methyl-2-{4-[2-(4-methylsulfanyl-phenyl)-2H-...) Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccc(cc1)S(=O)(=O)N[C@H](C(C)C)C(O)=O Show InChI InChI=1S/C19H21N5O4S2/c1-12(2)17(19(25)26)22-30(27,28)16-10-4-13(5-11-16)18-20-23-24(21-18)14-6-8-15(29-3)9-7-14/h4-12,17,22H,1-3H3,(H,25,26)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Inhibitory activity against Matrix metalloproteinase-1				J Med Chem 41: 640-9 (1998) Article DOI: 10.1021/jm9707582 BindingDB Entry DOI: 10.7270/Q2HD7TS9
					More data for this Ligand-Target Pair
Endothelin-converting enzyme 1 (Homo sapiens (Human))	BDBM50063137 ((R)-3-Methyl-2-{4-[2-(4-methylsulfanyl-phenyl)-2H-...) Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccc(cc1)S(=O)(=O)N[C@H](C(C)C)C(O)=O Show InChI InChI=1S/C19H21N5O4S2/c1-12(2)17(19(25)26)22-30(27,28)16-10-4-13(5-11-16)18-20-23-24(21-18)14-6-8-15(29-3)9-7-14/h4-12,17,22H,1-3H3,(H,25,26)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Inhibitory activity against endothelin converting enzyme (ECE)				J Med Chem 41: 640-9 (1998) Article DOI: 10.1021/jm9707582 BindingDB Entry DOI: 10.7270/Q2HD7TS9
					More data for this Ligand-Target Pair