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Ligand

NameCHEMBL2371240
Molecular formulaC44H65N15O11S2
IUPAC name(8S,11S,14S,17S,20S)-11-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-14-(3-amino-3-oxopropyl)-17-[(2S)-butan-2-yl]-N-methyl-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18,22-hexazatetracyclo[18.11.0.021,29.023,28]hentriaconta-21(29),23,25,27-tetraene-8-carboxamide
Molecular weight1044.22
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP-4.4
SynonymsBDBM50075817
Mpa-Car-lle-Gln-Asn-Cys-Sar-Arg-Gly-NH2
Inchi KeyAHYVYZHXKWRAHL-MIIQGXDZSA-N
Inchi IDInChI=1S/C44H65N15O11S2/c1-4-22(2)35-41(68)54-27(11-12-30(45)60)39(66)55-28(18-31(46)61)40(67)56-29(43(70)58(3)20-33(63)52-26(10-7-15-50-44(48)49)38(65)51-19-32(47)62)21-72-71-17-14-34(64)59-16-13-24-23-8-5-6-9-25(23)53-36(24)37(59)42(69)57-35/h5-6,8-9,22,26-29,35,37,53H,4,7,10-21H2,1-3H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,65)(H,52,63)(H,54,68)(H,55,66)(H,56,67)(H,57,69)(H4,48,49,50)/t22-,26-,27-,28-,29+,35-,37-/m0/s1
PubChem CID73356194
ChEMBLCHEMBL2371240
IUPHARN/A
BindingDB50075817
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
5999Oxytocin receptorP30559OXTRHomo sapiens (Human)389
6000Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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