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BDBM50397205 AR-C126532XX::AZD-6140::AZD6140::BRILINTA::TICAGRELOR

SMILES: CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1

InChI Key: InChIKey=OEKWJQXRCDYSHL-FNOIDJSQSA-N

Data: 1 KI  4 IC50

PDB links: 2 PDB IDs match this monomer.

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 5 hits for monomerid = 50397205   
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 P2Y12


(Homo sapiens (Human))
BDBM50397205
PNG
(AR-C126532XX | AZD-6140 | AZD6140 | BRILINTA | TIC...)
Show SMILES CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
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14n/an/an/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method


J Med Chem 55: 8615-29 (2012)


Article DOI: 10.1021/jm300771j
BindingDB Entry DOI: 10.7270/Q2D50P3P
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50397205
PNG
(AR-C126532XX | AZD-6140 | AZD6140 | BRILINTA | TIC...)
Show SMILES CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Galecto Biotech

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor (unknown origin)


Bioorg Med Chem Lett 26: 2739-2754 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.030
BindingDB Entry DOI: 10.7270/Q2FF3V86
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50397205
PNG
(AR-C126532XX | AZD-6140 | AZD6140 | BRILINTA | TIC...)
Show SMILES CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
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n/an/a 320n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of P2Y12 in human platelet rich plasma assessed as reduction in ADP-induced platelet aggregation pre-incubated before ADP addition and mea...


Bioorg Med Chem 25: 5260-5267 (2017)


BindingDB Entry DOI: 10.7270/Q29C70WH
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50397205
PNG
(AR-C126532XX | AZD-6140 | AZD6140 | BRILINTA | TIC...)
Show SMILES CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins p...


Bioorg Med Chem Lett 24: 141-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.055
BindingDB Entry DOI: 10.7270/Q24T6KVN
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Rattus norvegicus)
BDBM50397205
PNG
(AR-C126532XX | AZD-6140 | AZD6140 | BRILINTA | TIC...)
Show SMILES CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
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n/an/a 4.16E+3n/an/an/an/an/an/a



Sanofi R & D

Curated by ChEMBL


Assay Description
Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation


J Med Chem 57: 7293-316 (2014)


Article DOI: 10.1021/jm500588w
BindingDB Entry DOI: 10.7270/Q2D79D21
More data for this
Ligand-Target Pair