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BDBM50142499 CHEMBL3758763

SMILES: COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(CC3COCCO3)n2)c1

InChI Key: InChIKey=NMLYIRAMANAKAU-UHFFFAOYNA-N

Data: 2 KI

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 2 hits for monomerid = 50142499   
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))
BDBM50142499
PNG
(CHEMBL3758763)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(CC3COCCO3)n2)c1
Show InChI InChI=1/C21H24N6O4/c1-14-8-16(20-24-26-27(25-20)12-18-13-30-6-7-31-18)10-19(23-14)21(28)22-11-15-4-3-5-17(9-15)29-2/h3-5,8-10,18H,6-7,11-13H2,1-2H3,(H,22,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50142499
PNG
(CHEMBL3758763)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(CC3COCCO3)n2)c1
Show InChI InChI=1/C21H24N6O4/c1-14-8-16(20-24-26-27(25-20)12-18-13-30-6-7-31-18)10-19(23-14)21(28)22-11-15-4-3-5-17(9-15)29-2/h3-5,8-10,18H,6-7,11-13H2,1-2H3,(H,22,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair