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Ligand

NameCHEMBL387648
Molecular formulaC49H61N11O6
IUPAC nameN-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[(benzylamino)methyl]benzamide
Molecular weight900.098
Hydrogen bond acceptor8
Hydrogen bond donor10
XlogP3.1
SynonymsBDBM50216062
(2S)-2-{2-[(2S)-2-({4-[(benzylamino)methyl]phenyl}formamido)-3-phenylpropanamido]acetamido}-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-4-methylpentanamide
Inchi KeyGXLPNCKJGKTUFT-IWWWZYECSA-N
Inchi IDInChI=1S/C49H61N11O6/c1-31(2)24-41(48(66)58-39(18-11-23-54-49(51)52)47(65)59-40(44(50)62)26-36-29-55-38-17-10-9-16-37(36)38)57-43(61)30-56-46(64)42(25-32-12-5-3-6-13-32)60-45(63)35-21-19-34(20-22-35)28-53-27-33-14-7-4-8-15-33/h3-10,12-17,19-22,29,31,39-42,53,55H,11,18,23-28,30H2,1-2H3,(H2,50,62)(H,56,64)(H,57,61)(H,58,66)(H,59,65)(H,60,63)(H4,51,52,54)/t39-,40-,41-,42-/m0/s1
PubChem CID16736169
ChEMBLCHEMBL387648
IUPHARN/A
BindingDB50216062
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
107726KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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