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Ligand

NameCHEMBL3354600
Molecular formulaC46H67N11O12S2
IUPAC name(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-N-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
Molecular weight1030.23
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP-0.8
SynonymsBDBM50044680
Inchi KeyBIIQLMRFKLOOEA-LZNUSVCISA-N
Inchi IDInChI=1S/C46H67N11O12S2/c1-5-26(4)40-45(68)53-30(14-15-35(47)59)42(65)54-33(20-36(48)60)43(66)55-34(24-70-16-7-9-38(62)51-32(44(67)56-40)19-27-10-12-28(58)13-11-27)46(69)57(22-29-8-6-17-71-29)23-39(63)52-31(18-25(2)3)41(64)50-21-37(49)61/h6,8,10-13,17,25-26,30-34,40,58H,5,7,9,14-16,18-24H2,1-4H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,64)(H,51,62)(H,52,63)(H,53,68)(H,54,65)(H,55,66)(H,56,67)/t26-,30-,31-,32-,33-,34-,40-/m0/s1
PubChem CID118720288
ChEMBLCHEMBL3354600
IUPHARN/A
BindingDB50044680
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
442622Oxytocin receptorP30559OXTRHomo sapiens (Human)389
442624Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
442623Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
442625Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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