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BDBM50045598 CHEMBL3314311::US9540323, 220::US9540323, example 220

SMILES: CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(Cl)cc1)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1

InChI Key: InChIKey=GKKHXSFPYJSHCX-UHFFFAOYSA-N

Data: 4 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 6 hits for monomerid = 50045598   
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))
BDBM50045598
PNG
(CHEMBL3314311 | US9540323, 220 | US9540323, exampl...)
Show SMILES CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(Cl)cc1)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H24ClF4N3O3/c1-29(2)16-38(27-24(39)15-21(32)25(26(27)29)17-7-9-18(31)10-8-17)23-6-4-3-5-22(23)37-28(40)36-19-11-13-20(14-12-19)41-30(33,34)35/h3-15,39H,16H2,1-2H3,(H2,36,37,40)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
13.7 -10.7n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay B: A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 rece...


US Patent US9540323 (2017)


BindingDB Entry DOI: 10.7270/Q2M61J7D
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50045598
PNG
(CHEMBL3314311 | US9540323, 220 | US9540323, exampl...)
Show SMILES CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(Cl)cc1)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H24ClF4N3O3/c1-29(2)16-38(27-24(39)15-21(32)25(26(27)29)17-7-9-18(31)10-8-17)23-6-4-3-5-22(23)37-28(40)36-19-11-13-20(14-12-19)41-30(33,34)35/h3-15,39H,16H2,1-2H3,(H2,36,37,40)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
13.7 -10.7n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
Binding Assay B: A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 rece...


US Patent US9540323 (2017)


BindingDB Entry DOI: 10.7270/Q2M61J7D
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50045598
PNG
(CHEMBL3314311 | US9540323, 220 | US9540323, exampl...)
Show SMILES CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(Cl)cc1)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H24ClF4N3O3/c1-29(2)16-38(27-24(39)15-21(32)25(26(27)29)17-7-9-18(31)10-8-17)23-6-4-3-5-22(23)37-28(40)36-19-11-13-20(14-12-19)41-30(33,34)35/h3-15,39H,16H2,1-2H3,(H2,36,37,40)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
14 -10.7n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...


US Patent US9540323 (2017)


BindingDB Entry DOI: 10.7270/Q289141P
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50045598
PNG
(CHEMBL3314311 | US9540323, 220 | US9540323, exampl...)
Show SMILES CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(Cl)cc1)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H24ClF4N3O3/c1-29(2)16-38(27-24(39)15-21(32)25(26(27)29)17-7-9-18(31)10-8-17)23-6-4-3-5-22(23)37-28(40)36-19-11-13-20(14-12-19)41-30(33,34)35/h3-15,39H,16H2,1-2H3,(H2,36,37,40)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
14 -10.7n/an/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes we...


US Patent US9540323 (2017)


BindingDB Entry DOI: 10.7270/Q289141P
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50045598
PNG
(CHEMBL3314311 | US9540323, 220 | US9540323, exampl...)
Show SMILES CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(Cl)cc1)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H24ClF4N3O3/c1-29(2)16-38(27-24(39)15-21(32)25(26(27)29)17-7-9-18(31)10-8-17)23-6-4-3-5-22(23)37-28(40)36-19-11-13-20(14-12-19)41-30(33,34)35/h3-15,39H,16H2,1-2H3,(H2,36,37,40)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min foll...


J Med Chem 57: 6150-64 (2014)


Article DOI: 10.1021/jm5006226
BindingDB Entry DOI: 10.7270/Q20Z74XP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50045598
PNG
(CHEMBL3314311 | US9540323, 220 | US9540323, exampl...)
Show SMILES CC1(C)CN(c2c1c(c(F)cc2O)-c1ccc(Cl)cc1)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H24ClF4N3O3/c1-29(2)16-38(27-24(39)15-21(32)25(26(27)29)17-7-9-18(31)10-8-17)23-6-4-3-5-22(23)37-28(40)36-19-11-13-20(14-12-19)41-30(33,34)35/h3-15,39H,16H2,1-2H3,(H2,36,37,40)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay


J Med Chem 57: 6150-64 (2014)


Article DOI: 10.1021/jm5006226
BindingDB Entry DOI: 10.7270/Q20Z74XP
More data for this
Ligand-Target Pair