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BDBM50315822 ({[({[(2R,3S,4R,5R)-5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}difluoromethyl)phosphonic acid::CHEMBL1089560

SMILES: CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(F)(F)P(O)(O)=O)[C@@H](O)[C@H]3O)c2n1

InChI Key: InChIKey=CLQLYUNDQWWPIM-KQYNXXCUSA-N

Data: 1 KI  1 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50315822   
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))
BDBM50315822
PNG
(({[({[(2R,3S,4R,5R)-5-[6-amino-2-(methylsulfanyl)-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(F)(F)P(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C12H18F2N5O12P3S/c1-35-11-17-8(15)5-9(18-11)19(3-16-5)10-7(21)6(20)4(30-10)2-29-34(27,28)31-33(25,26)12(13,14)32(22,23)24/h3-4,6-7,10,20-21H,2H2,1H3,(H,25,26)(H,27,28)(H2,15,17,18)(H2,22,23,24)/t4-,6-,7-,10-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.70E+4n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
P2Y purinoceptor 1


(Meleagris gallopavo)
BDBM50315822
PNG
(({[({[(2R,3S,4R,5R)-5-[6-amino-2-(methylsulfanyl)-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(F)(F)P(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C12H18F2N5O12P3S/c1-35-11-17-8(15)5-9(18-11)19(3-16-5)10-7(21)6(20)4(30-10)2-29-34(27,28)31-33(25,26)12(13,14)32(22,23)24/h3-4,6-7,10,20-21H,2H2,1H3,(H,25,26)(H,27,28)(H2,15,17,18)(H2,22,23,24)/t4-,6-,7-,10-/m1/s1
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 760n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Agonist activity at turkey P2Y1 receptor expressed in human 132N1 receptor assessed as induction of intracellular calcium mobilization


J Med Chem 53: 3305-19 (2010)


Article DOI: 10.1021/jm100030u
BindingDB Entry DOI: 10.7270/Q2CV4HW1
More data for this
Ligand-Target Pair