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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)
LigandTarget/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
pHTemp
°C
Collagenase


(Homo sapiens (human))
BDBM50180995
PNG
((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

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UniProtKB/SwissProt

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CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 16: 1605-9 (2006)

More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50180995
PNG
((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

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CHEMBL
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MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 97n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP1


Bioorg Med Chem Lett 16: 1605-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50180995
PNG
((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
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

DrugBank
MMDB
PDB
Article
PubMed
n/an/a 67n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 16: 1605-9 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)