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Ligand

NameCHEMBL1790307
Molecular formulaC46H68N10O11S2
IUPAC name(2S)-5-amino-2-[[(2S)-1-[(10S,13R,16S,19R,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(1H-indol-2-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
Molecular weight1001.23
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP-1.4
SynonymsBDBM50407339
Inchi KeyDWTAMXHTYCZNJY-RRNAUTILSA-N
Inchi IDInChI=1S/C46H68N10O11S2/c1-4-25(2)37-42(63)55-38(26(3)57)43(64)52-32(22-35(48)58)39(60)53-33(44(65)56-19-11-15-34(56)41(62)51-30(45(66)67)14-10-18-47)24-68-69-46(16-8-5-9-17-46)23-36(59)50-31(40(61)54-37)21-28-20-27-12-6-7-13-29(27)49-28/h6-7,12-13,20,25-26,30-34,37-38,49,57H,4-5,8-11,14-19,21-24,47H2,1-3H3,(H2,48,58)(H,50,59)(H,51,62)(H,52,64)(H,53,60)(H,54,61)(H,55,63)(H,66,67)/t25-,26+,30-,31-,32+,33+,34-,37+,38-/m0/s1
PubChem CID56678332
ChEMBLN/A
IUPHARN/A
BindingDB50407339
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
70863Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
70862Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
70864Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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