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BDBM50271586 CHEMBL4125833

SMILES: F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(\C=C\c3ccc(OCC(=O)NCCNC(=O)CCNc4nc5C(c6ccc(Cl)cc6C=Cc5s4)c4cn(Cc5nc(cs5)C(=O)Nc5nnn[nH]5)c(=O)[nH]c4=S)cc3)=[N+]12

InChI Key: InChIKey=LJHMBOJAQUYASQ-FPYGCLRLSA-N

Data: 1 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50271586   
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))		BDBM50271586
PNG
(CHEMBL4125833)
Show SMILES F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(\C=C\c3ccc(OCC(=O)NCCNC(=O)CCNc4nc5C(c6ccc(Cl)cc6C=Cc5s4)c4cn(Cc5nc(cs5)C(=O)Nc5nnn[nH]5)c(=O)[nH]c4=S)cc3)=[N+]12 |c:17,51,t:15,84|
Show InChI InChI=1S/C50H40BClF2N14O5S4/c52-30-7-14-35-29(22-30)6-16-40-45(44(35)36-24-66(50(72)61-47(36)74)25-43-58-37(27-76-43)46(71)60-48-62-64-65-63-48)59-49(77-40)57-18-17-41(69)55-19-20-56-42(70)26-73-34-12-4-28(5-13-34)3-8-31-9-10-32-23-33-11-15-38(39-2-1-21-75-39)68(33)51(53,54)67(31)32/h1-16,21-24,27,44H,17-20,25-26H2,(H,55,69)(H,56,70)(H,57,59)(H,61,72,74)(H2,60,62,63,64,65,71)/b8-3+
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Similars
Article
PubMed
n/an/an/a 891n/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