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Ligand

NameCHEMBL411485
Molecular formulaC48H63N13O11S3
IUPAC name(2R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4S,7R,13R,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-10-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1094.29
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-1.5
SynonymsBDBM50145116
(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-10-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diamin
Inchi KeyCPJUVXWWADNXOK-YJBLIXAQSA-N
Inchi IDInChI=1S/C48H63N13O11S3/c49-38(63)24-35-45(70)60-36(47(72)61-18-5-11-37(61)46(71)56-31(10-4-17-53-48(51)52)41(66)54-25-39(50)64)26-75-74-20-16-40(65)55-32(22-28-12-14-29(62)15-13-28)42(67)57-33(21-27-7-2-1-3-8-27)43(68)58-34(44(69)59-35)23-30-9-6-19-73-30/h1-3,6-9,12-15,19,31-37,62H,4-5,10-11,16-18,20-26H2,(H2,49,63)(H2,50,64)(H,54,66)(H,55,65)(H,56,71)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H4,51,52,53)/t31-,32-,33+,34?,35+,36+,37+/m0/s1
PubChem CID44316837
ChEMBLN/A
IUPHARN/A
BindingDB50145116
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
47396Oxytocin receptorP30559OXTRHomo sapiens (Human)389
47398Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
47399Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
47397Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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