BDBM50180995 (S)-4-(4-(4-aminobut-2-ynyloxy)phenylsulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide::4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE::CHEMBL202839

SMILES: CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCC#CCN)cc1

InChI Key: InChIKey=AANXPIMDONQTQF-HNNXBMFYSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches 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 3 hits for monomerid = 50180995   

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
Collagenase 3 (Homo sapiens (Human))	BDBM50180995 ((S)-4-(4-(4-aminobut-2-ynyloxy)phenylsulfonyl)-N-h...) Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCC#CCN)cc1 Show InChI InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem Lett 16: 1605-9 (2006) Article DOI: 10.1016/j.bmcl.2005.12.020 BindingDB Entry DOI: 10.7270/Q2GF0T3Q
					More data for this Ligand-Target Pair
Interstitial collagenase (Homo sapiens (Human))	BDBM50180995 ((S)-4-(4-(4-aminobut-2-ynyloxy)phenylsulfonyl)-N-h...) Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCC#CCN)cc1 Show InChI InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	97	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of MMP1				Bioorg Med Chem Lett 16: 1605-9 (2006) Article DOI: 10.1016/j.bmcl.2005.12.020 BindingDB Entry DOI: 10.7270/Q2GF0T3Q
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50180995 ((S)-4-(4-(4-aminobut-2-ynyloxy)phenylsulfonyl)-N-h...) Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCC#CCN)cc1 Show InChI InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of TACE				Bioorg Med Chem Lett 16: 1605-9 (2006) Article DOI: 10.1016/j.bmcl.2005.12.020 BindingDB Entry DOI: 10.7270/Q2GF0T3Q
					More data for this Ligand-Target Pair				3D Structure (crystal)