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Ligand

NameCHEMBL405434
Molecular formulaC53H76N14O12S2
IUPAC name(2S)-1-[(10S,13R,16S,19R,22S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-23-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1165.4
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-1.8
SynonymsN/A
Inchi KeyBULUSJWIQWAAHW-XWAVLJLDSA-N
Inchi IDInChI=1S/C53H76N14O12S2/c1-30(44(56)72)60-45(73)34(13-9-23-59-52(57)58)62-49(77)39-14-10-24-67(39)51(79)38-29-80-81-53(21-7-4-8-22-53)28-43(71)66(2)40(26-32-15-17-33(68)18-16-32)50(78)64-36(25-31-11-5-3-6-12-31)47(75)61-35(19-20-41(54)69)46(74)63-37(27-42(55)70)48(76)65-38/h3,5-6,11-12,15-18,30,34-40,68H,4,7-10,13-14,19-29H2,1-2H3,(H2,54,69)(H2,55,70)(H2,56,72)(H,60,73)(H,61,75)(H,62,77)(H,63,74)(H,64,78)(H,65,76)(H4,57,58,59)/t30-,34-,35-,36+,37+,38+,39-,40-/m0/s1
PubChem CID44350545
ChEMBLCHEMBL405434
IUPHARN/A
BindingDBN/A
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
33167Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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