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BDBM50031825 CHEMBL3360892

SMILES: COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1OC

InChI Key: InChIKey=NGBAMKJRNWANOO-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50031825   
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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031825
PNG
(CHEMBL3360892)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1OC
Show InChI InChI=1S/C15H16N6O3S/c1-23-9-4-3-8(5-10(9)24-2)19-11(22)6-25-15-20-12-13(16)17-7-18-14(12)21-15/h3-5,7H,6H2,1-2H3,(H,19,22)(H3,16,17,18,20,21)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
5n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031825
PNG
(CHEMBL3360892)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1OC
Show InChI InChI=1S/C15H16N6O3S/c1-23-9-4-3-8(5-10(9)24-2)19-11(22)6-25-15-20-12-13(16)17-7-18-14(12)21-15/h3-5,7H,6H2,1-2H3,(H,19,22)(H3,16,17,18,20,21)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
5n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 using p-Nph-5'-TMP as substrate


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50031825
PNG
(CHEMBL3360892)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1OC
Show InChI InChI=1S/C15H16N6O3S/c1-23-9-4-3-8(5-10(9)24-2)19-11(22)6-25-15-20-12-13(16)17-7-18-14(12)21-15/h3-5,7H,6H2,1-2H3,(H,19,22)(H3,16,17,18,20,21)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.80E+4n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 10080-100 (2014)


Article DOI: 10.1021/jm501434y
BindingDB Entry DOI: 10.7270/Q2377B9S
More data for this
Ligand-Target Pair