new BindingDB logo
myBDB logout

BDBM50015277 CHEMBL3263057::US9120798, 1

SMILES: CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C(F)(F)F)c2ccccc2Nc2nnc(s2)-c2ccccc2)CC1

InChI Key: InChIKey=CMLBXDFGXDFYFZ-UHFFFAOYSA-N

Data: 1 KI  2 IC50

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 = 50015277   
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
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50015277
PNG
(CHEMBL3263057 | US9120798, 1)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C(F)(F)F)c2ccccc2Nc2nnc(s2)-c2ccccc2)CC1
Show InChI InChI=1S/C32H34F3N5OS/c1-30(2,3)19-39-17-15-31(16-18-39)20-40(27-25(41)14-13-22(26(27)31)32(33,34)35)24-12-8-7-11-23(24)36-29-38-37-28(42-29)21-9-5-4-6-10-21/h4-14,41H,15-20H2,1-3H3,(H,36,38)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
9.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis


Bioorg Med Chem Lett 24: 2481-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.011
BindingDB Entry DOI: 10.7270/Q2R78GS0
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50015277
PNG
(CHEMBL3263057 | US9120798, 1)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C(F)(F)F)c2ccccc2Nc2nnc(s2)-c2ccccc2)CC1
Show InChI InChI=1S/C32H34F3N5OS/c1-30(2,3)19-39-17-15-31(16-18-39)20-40(27-25(41)14-13-22(26(27)31)32(33,34)35)24-12-8-7-11-23(24)36-29-38-37-28(42-29)21-9-5-4-6-10-21/h4-14,41H,15-20H2,1-3H3,(H,36,38)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.190n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation...


Bioorg Med Chem Lett 24: 2481-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.011
BindingDB Entry DOI: 10.7270/Q2R78GS0
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50015277
PNG
(CHEMBL3263057 | US9120798, 1)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(ccc3O)C(F)(F)F)c2ccccc2Nc2nnc(s2)-c2ccccc2)CC1
Show InChI InChI=1S/C32H34F3N5OS/c1-30(2,3)19-39-17-15-31(16-18-39)20-40(27-25(41)14-13-22(26(27)31)32(33,34)35)24-12-8-7-11-23(24)36-29-38-37-28(42-29)21-9-5-4-6-10-21/h4-14,41H,15-20H2,1-3H3,(H,36,38)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a 10n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Yi receptors (The P2Yi receptor membranes were...


US Patent US9120798 (2015)


BindingDB Entry DOI: 10.7270/Q2S75F47
More data for this
Ligand-Target Pair