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Ligand

NameCHEMBL2372415
Molecular formulaC57H76N12O13S2
IUPAC name(2S)-N-[(2S)-6-amino-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-benzyl-22-[(4-nitrophenyl)methyl]-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1201.43
Hydrogen bond acceptor16
Hydrogen bond donor11
XlogP2.3
SynonymsBDBM50008092
cyclo(Ppa-Phe(NO2)-Phe-Val-Asn-Cys)-Pro-Lys-D-Tyr-NH2
Inchi KeyARDKRRMQZRROSS-XTQOKXPISA-N
Inchi IDInChI=1S/C57H76N12O13S2/c1-33(2)47-54(78)64-43(30-46(59)71)51(75)65-44(55(79)68-26-10-14-45(68)53(77)61-39(13-6-9-25-58)49(73)62-40(48(60)72)27-36-17-21-38(70)22-18-36)31-83-84-32-57(23-7-8-24-57)56(80)66-42(29-35-15-19-37(20-16-35)69(81)82)50(74)63-41(52(76)67-47)28-34-11-4-3-5-12-34/h3-5,11-12,15-22,33,39-45,47,70H,6-10,13-14,23-32,58H2,1-2H3,(H2,59,71)(H2,60,72)(H,61,77)(H,62,73)(H,63,74)(H,64,78)(H,65,75)(H,66,80)(H,67,76)/t39-,40+,41-,42-,43-,44-,45-,47-/m0/s1
PubChem CID73351770
ChEMBLCHEMBL2372415
IUPHARN/A
BindingDB50008092
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
12342Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424

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