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BDBM50031818 CHEMBL3360899

SMILES: COc1ccc(NC(=O)CSc2nc3c(N)nc(SC)nc3[nH]2)cc1OC

InChI Key: InChIKey=SHJDPACRLGMLMN-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 = 50031818   
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))
BDBM50031818
PNG
(CHEMBL3360899)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(N)nc(SC)nc3[nH]2)cc1OC
Show InChI InChI=1S/C16H18N6O3S2/c1-24-9-5-4-8(6-10(9)25-2)18-11(23)7-27-16-19-12-13(17)20-15(26-3)21-14(12)22-16/h4-6H,7H2,1-3H3,(H,18,23)(H3,17,19,20,21,22)
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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
152n/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))
BDBM50031818
PNG
(CHEMBL3360899)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(N)nc(SC)nc3[nH]2)cc1OC
Show InChI InChI=1S/C16H18N6O3S2/c1-24-9-5-4-8(6-10(9)25-2)18-11(23)7-27-16-19-12-13(17)20-15(26-3)21-14(12)22-16/h4-6H,7H2,1-3H3,(H,18,23)(H3,17,19,20,21,22)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
152n/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))
BDBM50031818
PNG
(CHEMBL3360899)
Show SMILES COc1ccc(NC(=O)CSc2nc3c(N)nc(SC)nc3[nH]2)cc1OC
Show InChI InChI=1S/C16H18N6O3S2/c1-24-9-5-4-8(6-10(9)25-2)18-11(23)7-27-16-19-12-13(17)20-15(26-3)21-14(12)22-16/h4-6H,7H2,1-3H3,(H,18,23)(H3,17,19,20,21,22)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.67E+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