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Ligand

NameCHEMBL339493
Molecular formulaC36H52N6O6
IUPAC name(1R,8S,11R,17S,20R,23S)-20-benzyl-23-[(2S)-butan-2-yl]-10,11-dimethyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
Molecular weight664.848
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP3.2
SynonymsBDBM50013641
16-benzyl-24,25-dimethyl-13-[1-methyl-(1S)-propyl]-(6aR,13S,16R,18aS,24S,26aS)-perhydrodipyrido[1,2-a:1,2-d]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26-hexaone
Cyclo[L-Pro-D-Phe-L-Ile-D-Hpr-L-Hpr-N-methyl-D-Ala-]
16-benzyl-24,25-dimethyl-13-[1-methyl-(1S)-propyl]perhydrodipyrido[1,2-a:1,2-d]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26-hexaone
BDBM50001320
Inchi KeyBBYBEVWKNIHAKF-WHBJEBMZSA-N
Inchi IDInChI=1S/C36H52N6O6/c1-5-23(2)30-36(48)42-20-12-10-17-29(42)35(47)41-19-11-9-16-28(41)34(46)39(4)24(3)33(45)40-21-13-18-27(40)32(44)37-26(31(43)38-30)22-25-14-7-6-8-15-25/h6-8,14-15,23-24,26-30H,5,9-13,16-22H2,1-4H3,(H,37,44)(H,38,43)/t23-,24+,26+,27-,28-,29+,30-/m0/s1
PubChem CID44350887
ChEMBLCHEMBL339493
IUPHARN/A
BindingDB50001320, 50013641
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
19940Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
19942Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
19941Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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