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Ligand

NameCHEMBL415004
Molecular formulaC42H54N10O7
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-(hydroxymethyl)benzamide
Molecular weight810.957
Hydrogen bond acceptor8
Hydrogen bond donor10
XlogP1.4
SynonymsBDBM50216084
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-{2-[(2S)-2-{[4-(hydroxymethyl)phenyl]formamido}-3-phenylpropanamido]acetamido}-4-methylpentanamide
Inchi KeyGCPUECKREORHCQ-BBACVFHCSA-N
Inchi IDInChI=1S/C42H54N10O7/c1-25(2)19-34(49-36(54)23-48-39(57)35(20-26-9-4-3-5-10-26)52-38(56)28-16-14-27(24-53)15-17-28)41(59)50-32(13-8-18-46-42(44)45)40(58)51-33(37(43)55)21-29-22-47-31-12-7-6-11-30(29)31/h3-7,9-12,14-17,22,25,32-35,47,53H,8,13,18-21,23-24H2,1-2H3,(H2,43,55)(H,48,57)(H,49,54)(H,50,59)(H,51,58)(H,52,56)(H4,44,45,46)/t32-,33-,34-,35-/m0/s1
PubChem CID16736191
ChEMBLCHEMBL415004
IUPHARN/A
BindingDB50216084
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
93156KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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