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Ligand

NameCHEMBL2413100
Molecular formulaC49H45N9O11S
IUPAC name5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
Molecular weight968.011
Hydrogen bond acceptor16
Hydrogen bond donor10
XlogP2.5
SynonymsBDBM50438371
Inchi KeyCPTDFIFLVWEGLY-PFVSQMSBSA-N
Inchi IDInChI=1S/C49H45N9O11S/c59-22-38-43(64)44(65)47(69-38)58-24-54-42-45(52-23-53-46(42)58)56-28-7-3-26(4-8-28)18-40(63)55-27-5-1-25(2-6-27)17-39(62)50-15-16-51-49(70)57-29-9-12-32(35(19-29)48(66)67)41-33-13-10-30(60)20-36(33)68-37-21-31(61)11-14-34(37)41/h1-14,19-21,23-24,33,38,41,43-44,47,59,61,64-65H,15-18,22H2,(H,50,62)(H,55,63)(H,66,67)(H2,51,57,70)(H,52,53,56)/t33?,38-,41?,43-,44-,47-/m1/s1
PubChem CID73346039
ChEMBLCHEMBL2413100
IUPHARN/A
BindingDB50438371
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
47662Adenosine receptor A1P28190ADORA1Bos taurus (Bovine)326
47663Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326

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