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BDBM50236612 CHEMBL4071465

SMILES: Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCC[C@]2(O)C(=O)NO)c2ccccc2n1

InChI Key: InChIKey=ZYWDGGHUEGUMLY-FYYLOGMGSA-N

Data: 4 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 4 hits for monomerid = 50236612   
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
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50236612
PNG
(CHEMBL4071465)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCC[C@]2(O)C(=O)NO)c2ccccc2n1 |r|
Show InChI InChI=1S/C23H25N3O6S/c1-15-13-16(19-5-2-3-6-20(19)24-15)14-32-17-8-10-18(11-9-17)33(30,31)26-21-7-4-12-23(21,28)22(27)25-29/h2-3,5-6,8-11,13,21,26,28-29H,4,7,12,14H2,1H3,(H,25,27)/t21-,23-/m1/s1
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Article
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n/an/a 0.400n/an/an/an/an/an/a



Nestl� Skin Health R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]- PDBu from Protein kinase C gamma C1b domain


Bioorg Med Chem Lett 27: 1848-1853 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.035
BindingDB Entry DOI: 10.7270/Q28S4S59
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Mus musculus (Mouse))
BDBM50236612
PNG
(CHEMBL4071465)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCC[C@]2(O)C(=O)NO)c2ccccc2n1 |r|
Show InChI InChI=1S/C23H25N3O6S/c1-15-13-16(19-5-2-3-6-20(19)24-15)14-32-17-8-10-18(11-9-17)33(30,31)26-21-7-4-12-23(21,28)22(27)25-29/h2-3,5-6,8-11,13,21,26,28-29H,4,7,12,14H2,1H3,(H,25,27)/t21-,23-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 82n/an/an/an/an/an/a



Nestl� Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...


Bioorg Med Chem Lett 27: 1848-1853 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.035
BindingDB Entry DOI: 10.7270/Q28S4S59
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50236612
PNG
(CHEMBL4071465)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCC[C@]2(O)C(=O)NO)c2ccccc2n1 |r|
Show InChI InChI=1S/C23H25N3O6S/c1-15-13-16(19-5-2-3-6-20(19)24-15)14-32-17-8-10-18(11-9-17)33(30,31)26-21-7-4-12-23(21,28)22(27)25-29/h2-3,5-6,8-11,13,21,26,28-29H,4,7,12,14H2,1H3,(H,25,27)/t21-,23-/m1/s1
PDB
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Reactome pathway
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PC sid
UniChem

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Article
PubMed
n/an/a 0.398n/an/an/an/an/an/a



Nestl� Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate...


Bioorg Med Chem Lett 27: 1848-1853 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.035
BindingDB Entry DOI: 10.7270/Q28S4S59
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Mus musculus (Mouse))
BDBM50236612
PNG
(CHEMBL4071465)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCC[C@]2(O)C(=O)NO)c2ccccc2n1 |r|
Show InChI InChI=1S/C23H25N3O6S/c1-15-13-16(19-5-2-3-6-20(19)24-15)14-32-17-8-10-18(11-9-17)33(30,31)26-21-7-4-12-23(21,28)22(27)25-29/h2-3,5-6,8-11,13,21,26,28-29H,4,7,12,14H2,1H3,(H,25,27)/t21-,23-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 79n/an/an/an/an/an/a



Nestl� Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...


Bioorg Med Chem Lett 27: 1848-1853 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.035
BindingDB Entry DOI: 10.7270/Q28S4S59
More data for this
Ligand-Target Pair