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Ligand

NameCHEMBL405783
Molecular formulaC45H63N13O12S2
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-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1042.2
Hydrogen bond acceptor15
Hydrogen bond donor13
XlogP-2.9
Synonyms(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diaminometh
BDBM50145111
Inchi KeyCLIPIZUAVXBONL-GVTSKVGZSA-N
Inchi IDInChI=1S/C45H63N13O12S2/c1-24(59)37-43(69)55-31(21-34(46)61)40(66)56-32(44(70)58-17-6-10-33(58)42(68)53-28(9-5-16-50-45(48)49)38(64)51-22-35(47)62)23-72-71-18-15-36(63)52-29(20-26-11-13-27(60)14-12-26)39(65)54-30(41(67)57-37)19-25-7-3-2-4-8-25/h2-4,7-8,11-14,24,28-33,37,59-60H,5-6,9-10,15-23H2,1H3,(H2,46,61)(H2,47,62)(H,51,64)(H,52,63)(H,53,68)(H,54,65)(H,55,69)(H,56,66)(H,57,67)(H4,48,49,50)/t24?,28-,29-,30+,31+,32+,33+,37?/m0/s1
PubChem CID44316242
ChEMBLN/A
IUPHARN/A
BindingDB50145111
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
44762Oxytocin receptorP30559OXTRHomo sapiens (Human)389
44759Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
44761Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
44760Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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