BDBM50058473 (2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-butyl-4-hydroxy-phenylsulfanyl)-acetylsulfamoyl]-benzoylsulfamoyl}-benzoylamino)-3-methyl-butyryl]-octahydro-indole-2-carboxylic acid (3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-amide::CHEMBL265769

SMILES: CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F

InChI Key: InChIKey=SQEKFRREQBQUKS-VGSVOMNFSA-N

Data: 7 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 7 hits for monomerid = 50058473   

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
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50058473 ((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...) Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/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	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institut de Recherche Servier Curated by ChEMBL					Assay Description The concentrarion of the compound required to achieve 50% inhibition against Matrix metalloproteinase-9				J Med Chem 40: 1906-18 (1997) Article DOI: 10.1021/jm960772z BindingDB Entry DOI: 10.7270/Q2MS3RW1
					More data for this Ligand-Target Pair
Interstitial collagenase (Homo sapiens (Human))	BDBM50058473 ((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...) Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/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	5.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institut de Recherche Servier Curated by ChEMBL					Assay Description The concentrarion of the compound required to achieve 50% inhibition against Matrix metalloproteinase-1				J Med Chem 40: 1906-18 (1997) Article DOI: 10.1021/jm960772z BindingDB Entry DOI: 10.7270/Q2MS3RW1
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50058473 ((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...) Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institut de Recherche Servier Curated by ChEMBL					Assay Description The concentrarion of the compound required to achieve 50% inhibition against Matrix metalloproteinase-2				J Med Chem 40: 1906-18 (1997) Article DOI: 10.1021/jm960772z BindingDB Entry DOI: 10.7270/Q2MS3RW1
					More data for this Ligand-Target Pair
Prolyl endopeptidase (Homo sapiens (Human))	BDBM50058473 ((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...) Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institut de Recherche Servier Curated by ChEMBL					Assay Description The concentrarion of the compound required to achieve 50% inhibition against prolyl endopeptidase				J Med Chem 40: 1906-18 (1997) Article DOI: 10.1021/jm960772z BindingDB Entry DOI: 10.7270/Q2MS3RW1
					More data for this Ligand-Target Pair
Leukocyte elastase (Homo sapiens (Human))	BDBM50058473 ((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...) Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Institut de Recherche Servier Curated by ChEMBL					Assay Description Inhibitory concentration against Human Leukocyte Elastase from human sputum				J Med Chem 40: 1906-18 (1997) Article DOI: 10.1021/jm960772z BindingDB Entry DOI: 10.7270/Q2MS3RW1
					More data for this Ligand-Target Pair
Pancreatic elastase (Sus scrofa)	BDBM50058473 ((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...) Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/m1/s1	MMDB 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
Institut de Recherche Servier Curated by ChEMBL					Assay Description The concentrarion of the compound required to achieve 50% inhibition against pig pancreatic elastase				J Med Chem 40: 1906-18 (1997) Article DOI: 10.1021/jm960772z BindingDB Entry DOI: 10.7270/Q2MS3RW1
					More data for this Ligand-Target Pair
Stromelysin-1 (Homo sapiens (Human))	BDBM50058473 ((2R,3aR,7aR)-1-[2-(4-{4-Chloro-3-[2-(3,5-di-tert-b...) Show SMILES CC(C)C(NC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC(=O)CSc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C50H63ClF3N5O11S3/c1-26(2)40(43(62)50(52,53)54)55-46(65)37-21-29-13-11-12-14-36(29)59(37)47(66)41(27(3)4)56-44(63)28-15-18-32(19-16-28)72(67,68)58-45(64)30-17-20-35(51)38(22-30)73(69,70)57-39(60)25-71-31-23-33(48(5,6)7)42(61)34(24-31)49(8,9)10/h15-20,22-24,26-27,29,36-37,40-41,61H,11-14,21,25H2,1-10H3,(H,55,65)(H,56,63)(H,57,60)(H,58,64)/t29-,36-,37-,40?,41?/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	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institut de Recherche Servier Curated by ChEMBL					Assay Description The concentrarion of the compound required to achieve 50% inhibition against Matrix metalloproteinase-3				J Med Chem 40: 1906-18 (1997) Article DOI: 10.1021/jm960772z BindingDB Entry DOI: 10.7270/Q2MS3RW1
					More data for this Ligand-Target Pair