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Ligand

NameCHEMBL2172288
Molecular formulaC66H63N9O12S
IUPAC name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[4-[[[4-oxo-4-[[1-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]butanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
Molecular weight1206.34
Hydrogen bond acceptor15
Hydrogen bond donor7
XlogP4.8
SynonymsBDBM50397207
Inchi KeyBHGIBKQRMXLQED-UHFFFAOYSA-N
Inchi IDInChI=1S/C66H63N9O12S/c76-47-21-24-53-58(38-47)87-59-39-48(77)22-25-54(59)62(53)50-23-20-45(37-55(50)65(82)83)70-66(88)67-28-31-84-33-35-86-36-34-85-32-30-74-41-46(72-73-74)40-68-60(78)26-27-61(79)71-56-14-8-29-75(57-15-7-6-13-52(56)57)64(81)43-16-18-44(19-17-43)69-63(80)51-12-5-4-11-49(51)42-9-2-1-3-10-42/h1-7,9-13,15-25,37-39,41,56,76H,8,14,26-36,40H2,(H,68,78)(H,69,80)(H,71,79)(H,82,83)(H2,67,70,88)
PubChem CID71451749
ChEMBLCHEMBL2172288
IUPHARN/A
BindingDB50397207
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
23730Oxytocin receptorP30559OXTRHomo sapiens (Human)389
23727Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
23728Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
23729Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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