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Ligand

NameCHEMBL1819556
Molecular formulaC37H61N13O11S2
IUPAC name(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide
Molecular weight928.095
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-5.8
SynonymsBDBM50350887
Inchi KeyCTMKIFQNZSFCLV-YKRQYRESSA-N
Inchi IDInChI=1S/C37H61N13O11S2/c1-3-18(2)28-34(59)45-20(7-8-25(40)51)31(56)46-22(14-26(41)52)32(57)47-23(17-63-62-16-19(39)29(54)49-37(10-5-11-37)36(61)48-28)35(60)50-13-4-6-24(50)33(58)44-21(9-12-38)30(55)43-15-27(42)53/h18-24,28H,3-17,38-39H2,1-2H3,(H2,40,51)(H2,41,52)(H2,42,53)(H,43,55)(H,44,58)(H,45,59)(H,46,56)(H,47,57)(H,48,61)(H,49,54)/t18-,19-,20-,21-,22-,23-,24-,28-/m0/s1
PubChem CID53363015
ChEMBLCHEMBL1819556
IUPHARN/A
BindingDB50350887
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
50243Oxytocin receptorP30559OXTRHomo sapiens (Human)389
50244Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
50245Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
50242Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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