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Ligand

NameCHEMBL3085810
Molecular formulaC51H73N15O13
IUPAC name(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
Molecular weight1104.24
Hydrogen bond acceptor15
Hydrogen bond donor17
XlogP-2.4
SynonymsBDBM50442971
Inchi KeyJSOGMSMRQPKZMU-PBDMPTIOSA-N
Inchi IDInChI=1S/C51H73N15O13/c1-28(2)21-36(45(74)58-34(15-10-20-57-50(55)56-3)44(73)59-35(42(54)71)23-29-11-6-4-7-12-29)64-51(79)66-65-49(78)37(24-30-13-8-5-9-14-30)60-48(77)40(27-68)63-46(75)38(25-41(53)70)61-47(76)39(26-67)62-43(72)33(52)22-31-16-18-32(69)19-17-31/h4-9,11-14,16-19,28,33-40,67-69H,10,15,20-27,52H2,1-3H3,(H2,53,70)(H2,54,71)(H,58,74)(H,59,73)(H,60,77)(H,61,76)(H,62,72)(H,63,75)(H,65,78)(H3,55,56,57)(H2,64,66,79)/t33-,34+,35+,36+,37+,38+,39+,40+/m1/s1
PubChem CID72712870
ChEMBLCHEMBL3085810
IUPHARN/A
BindingDB50442971
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
158935KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
158936KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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