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BDBM50271559 CHEMBL4126826

SMILES: Cc1ccc2C(c3ccc(C)cc3C=Cc2c1)c1cn(Cc2cc(cc(c2)C(=O)Nc2nnn[nH]2)C(=O)NCCNC(=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=UQWRFYONXAKSML-KPKJPENVSA-N

Data: 1 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50271559   
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))		BDBM50271559
PNG
(CHEMBL4126826)
Show SMILES Cc1ccc2C(c3ccc(C)cc3C=Cc2c1)c1cn(Cc2cc(cc(c2)C(=O)Nc2nnn[nH]2)C(=O)NCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)c(=O)[nH]c1=S |c:14,59,61,t:56|
Show InChI InChI=1S/C56H46BF2N11O5S2/c1-33-5-18-45-37(24-33)10-11-38-25-34(2)6-19-46(38)51(45)47-31-68(56(74)63-54(47)76)30-36-26-39(28-40(27-36)53(73)62-55-64-66-67-65-55)52(72)61-22-21-60-50(71)32-75-44-16-8-35(9-17-44)7-12-41-13-14-42-29-43-15-20-48(49-4-3-23-77-49)70(43)57(58,59)69(41)42/h3-20,23-29,31,51H,21-22,30,32H2,1-2H3,(H,60,71)(H,61,72)(H,63,74,76)(H2,62,64,65,66,67,73)/b12-7+
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Article
PubMed
n/an/an/a 2.75E+3n/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