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Ligand

NameCHEMBL440431
Molecular formulaC44H57N11O7
IUPAC name4-(acetamidomethyl)-N-[(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]benzamide
Molecular weight852.01
Hydrogen bond acceptor8
Hydrogen bond donor10
XlogP1.4
SynonymsBDBM50216080
SCHEMBL5129840
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-{2-[(2S)-2-{[4-(acetamidomethyl)phenyl]formamido}-3-phenylpropanamido]acetamido}-4-methylpentanamide
Inchi KeyAUDHYEXWYCFYNQ-BQYLNSIHSA-N
Inchi IDInChI=1S/C44H57N11O7/c1-26(2)20-36(43(62)53-34(14-9-19-48-44(46)47)42(61)54-35(39(45)58)22-31-24-50-33-13-8-7-12-32(31)33)52-38(57)25-51-41(60)37(21-28-10-5-4-6-11-28)55-40(59)30-17-15-29(16-18-30)23-49-27(3)56/h4-8,10-13,15-18,24,26,34-37,50H,9,14,19-23,25H2,1-3H3,(H2,45,58)(H,49,56)(H,51,60)(H,52,57)(H,53,62)(H,54,61)(H,55,59)(H4,46,47,48)/t34-,35-,36-,37-/m0/s1
PubChem CID16735542
ChEMBLCHEMBL440431
IUPHARN/A
BindingDB50216080
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
14530KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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