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Ligand

NameCHEMBL411013
Molecular formulaC46H65N13O11S2
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-propyl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1040.23
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP-2.0
SynonymsBDBM50145108
(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-10-propyl-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diaminomethylidene)am
Inchi KeyBPXZNGQIOFMRNZ-SCEGFEHVSA-N
Inchi IDInChI=1S/C46H65N13O11S2/c1-2-8-29-40(65)57-33(23-36(47)61)43(68)58-34(45(70)59-19-7-12-35(59)44(69)55-30(11-6-18-51-46(49)50)39(64)52-24-37(48)62)25-72-71-20-17-38(63)53-31(22-27-13-15-28(60)16-14-27)41(66)56-32(42(67)54-29)21-26-9-4-3-5-10-26/h3-5,9-10,13-16,29-35,60H,2,6-8,11-12,17-25H2,1H3,(H2,47,61)(H2,48,62)(H,52,64)(H,53,63)(H,54,67)(H,55,69)(H,56,66)(H,57,65)(H,58,68)(H4,49,50,51)/t29?,30-,31-,32+,33+,34+,35+/m0/s1
PubChem CID44316737
ChEMBLN/A
IUPHARN/A
BindingDB50145108
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
30007Oxytocin receptorP30559OXTRHomo sapiens (Human)389
30005Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
30006Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
30004Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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