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BDBM50073891 4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic acid [(S)-2-(4-fluoro-phenyl)-1-phenylcarbamoyl-ethyl]-amide::CHEMBL60951

SMILES: CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccccc1

InChI Key: InChIKey=ZYDVQCXEFCLUHX-WRALFONMSA-N

Data: 3 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 3 hits for monomerid = 50073891   
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
Tissue inhibitor of metalloproteinases-3


(Rattus norvegicus)
BDBM50073891
PNG
(4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic ac...)
Show SMILES CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H31FN2O3S/c1-2-31-21-12-14-25(17-32,15-13-21)24(30)28-22(16-18-8-10-19(26)11-9-18)23(29)27-20-6-4-3-5-7-20/h3-11,21-22,32H,2,12-17H2,1H3,(H,27,29)(H,28,30)/t21-,22-,25+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 134n/an/an/an/an/an/a



Novartis Biomedical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against matrix metalloproteinase-3


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


(homo sapiens (human))
BDBM50073891
PNG
(4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic ac...)
Show SMILES CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H31FN2O3S/c1-2-31-21-12-14-25(17-32,15-13-21)24(30)28-22(16-18-8-10-19(26)11-9-18)23(29)27-20-6-4-3-5-7-20/h3-11,21-22,32H,2,12-17H2,1H3,(H,27,29)(H,28,30)/t21-,22-,25+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 6.26E+3n/an/an/an/an/an/a



Novartis Biomedical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against matrix metalloproteinase 1


Citation and Details
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9 (MMP-9)


(Rattus norvegicus (Rat))
BDBM50073891
PNG
(4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic ac...)
Show SMILES CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H31FN2O3S/c1-2-31-21-12-14-25(17-32,15-13-21)24(30)28-22(16-18-8-10-19(26)11-9-18)23(29)27-20-6-4-3-5-7-20/h3-11,21-22,32H,2,12-17H2,1H3,(H,27,29)(H,28,30)/t21-,22-,25+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 83n/an/an/an/an/an/a



Novartis Biomedical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against matrix metalloproteinase-9


Citation and Details
More data for this
Ligand-Target Pair