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BDBM50142597 CHEMBL3758757

SMILES: COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@@H]3CC[C@H](O)CC3)n2)c1

InChI Key: InChIKey=WTNFSZPAKFOHKS-UWUNEBHHNA-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 = 50142597   
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))
BDBM50142597
PNG
(CHEMBL3758757)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@@H]3CC[C@H](O)CC3)n2)c1 |r,wD:26.27,23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;.71,12.02,;1.11,9.64,;.48,8.24,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C23H28N6O3/c1-15-10-18(22-26-28-29(27-22)14-16-6-8-19(30)9-7-16)12-21(25-15)23(31)24-13-17-4-3-5-20(11-17)32-2/h3-5,10-12,16,19,30H,6-9,13-14H2,1-2H3,(H,24,31)/t16-,19+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
11n/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))
BDBM50142597
PNG
(CHEMBL3758757)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@@H]3CC[C@H](O)CC3)n2)c1 |r,wD:26.27,23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;.71,12.02,;1.11,9.64,;.48,8.24,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C23H28N6O3/c1-15-10-18(22-26-28-29(27-22)14-16-6-8-19(30)9-7-16)12-21(25-15)23(31)24-13-17-4-3-5-20(11-17)32-2/h3-5,10-12,16,19,30H,6-9,13-14H2,1-2H3,(H,24,31)/t16-,19+
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