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Ligand

NameCHEMBL226566
Molecular formulaC41H52N10O7
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]-3-hydroxybenzamide
Molecular weight796.93
Hydrogen bond acceptor8
Hydrogen bond donor10
XlogP1.9
SynonymsBDBM50216071
SCHEMBL5131794
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-{2-[(2S)-2-[(3-hydroxyphenyl)formamido]-3-phenylpropanamido]acetamido}-4-methylpentanamide
Inchi KeyHSCIMEIXFCJBEF-CUPIEXAXSA-N
Inchi IDInChI=1S/C41H52N10O7/c1-24(2)18-33(48-35(53)23-47-38(56)34(19-25-10-4-3-5-11-25)51-37(55)26-12-8-13-28(52)20-26)40(58)49-31(16-9-17-45-41(43)44)39(57)50-32(36(42)54)21-27-22-46-30-15-7-6-14-29(27)30/h3-8,10-15,20,22,24,31-34,46,52H,9,16-19,21,23H2,1-2H3,(H2,42,54)(H,47,56)(H,48,53)(H,49,58)(H,50,57)(H,51,55)(H4,43,44,45)/t31-,32-,33-,34-/m0/s1
PubChem CID16735543
ChEMBLCHEMBL226566
IUPHARN/A
BindingDB50216071
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
122634KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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