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BDBM50271560 CHEMBL4125853

SMILES: Cc1ccc2C(c3ccc(C)cc3C=Cc2c1)c1cn(Cc2cc(cc(c2)C(=O)Nc2nnn[nH]2)C(=O)NCCOCCOCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)c(=O)[nH]c1=S

InChI Key: InChIKey=FWIBURFERWTXHP-KPKJPENVSA-N

Data: 1 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50271560   
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 P2Y2


(Homo sapiens (Human))		BDBM50271560
PNG
(CHEMBL4125853)
Show SMILES Cc1ccc2C(c3ccc(C)cc3C=Cc2c1)c1cn(Cc2cc(cc(c2)C(=O)Nc2nnn[nH]2)C(=O)NCCOCCOCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)c(=O)[nH]c1=S |c:14,65,67,t:62|
Show InChI InChI=1S/C60H54BF2N11O7S2/c1-37-5-18-49-41(28-37)10-11-42-29-38(2)6-19-50(42)55(49)51-35-72(60(78)67-58(51)82)34-40-30-43(32-44(31-40)57(77)66-59-68-70-71-69-59)56(76)65-22-24-80-26-25-79-23-21-64-54(75)36-81-48-16-8-39(9-17-48)7-12-45-13-14-46-33-47-15-20-52(53-4-3-27-83-53)74(47)61(62,63)73(45)46/h3-20,27-33,35,55H,21-26,34,36H2,1-2H3,(H,64,75)(H,65,76)(H,67,78,82)(H2,66,68,69,70,71,77)/b12-7+
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PC cid
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Article
PubMed
n/an/an/a 759n/an/an/an/an/a



University Park Nottingham

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr in presence of AR-C118925 by fu...

J Med Chem 61: 3089-3113 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00139
BindingDB Entry DOI: 10.7270/Q21C20CD
More data for this
Ligand-Target Pair