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Ligand

NameCHEMBL229621
Molecular formulaC43H57N13O6
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-[(diaminomethylideneamino)methyl]benzamide
Molecular weight852.014
Hydrogen bond acceptor8
Hydrogen bond donor11
XlogP0.7
SynonymsBDBM50216069
FM-053a
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-{2-[(2S)-2-{[4-(carbamimidamidomethyl)phenyl]formamido}-3-phenylpropanamido]acetamido}-4-methylpentanamide
SCHEMBL3835661
Inchi KeyAURJIRRTYJTKMF-BBACVFHCSA-N
Inchi IDInChI=1S/C43H57N13O6/c1-25(2)19-34(41(62)54-32(13-8-18-49-42(45)46)40(61)55-33(37(44)58)21-29-23-50-31-12-7-6-11-30(29)31)53-36(57)24-51-39(60)35(20-26-9-4-3-5-10-26)56-38(59)28-16-14-27(15-17-28)22-52-43(47)48/h3-7,9-12,14-17,23,25,32-35,50H,8,13,18-22,24H2,1-2H3,(H2,44,58)(H,51,60)(H,53,57)(H,54,62)(H,55,61)(H,56,59)(H4,45,46,49)(H4,47,48,52)/t32-,33-,34-,35-/m0/s1
PubChem CID10328205
ChEMBLCHEMBL229621
IUPHARN/A
BindingDB50216069
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
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GLASS IDNameUniProtGeneSpeciesLength
14919KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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