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Ligand

NameCHEMBL3422510
Molecular formulaC69H93N17O16
IUPAC name(2S)-N-[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1416.61
Hydrogen bond acceptor17
Hydrogen bond donor20
XlogP-0.1
SynonymsBDBM50082069
Inchi KeyBUWCPRSMTULRJT-WIVDLTSQSA-N
Inchi IDInChI=1S/C69H93N17O16/c1-38(2)29-52(64(98)81-50(18-12-28-75-69(72)73)62(96)82-51(60(71)94)30-42-19-23-45(90)24-20-42)79-59(93)36-77-61(95)53(31-41-13-6-5-7-14-41)83-68(102)57(37-87)86-63(97)49(17-10-11-27-74-39(3)88)80-66(100)55(33-44-35-76-48-16-9-8-15-47(44)48)84-67(101)56(34-58(70)92)85-65(99)54(78-40(4)89)32-43-21-25-46(91)26-22-43/h5-9,13-16,19-26,35,38,49-57,76,87,90-91H,10-12,17-18,27-34,36-37H2,1-4H3,(H2,70,92)(H2,71,94)(H,74,88)(H,77,95)(H,78,89)(H,79,93)(H,80,100)(H,81,98)(H,82,96)(H,83,102)(H,84,101)(H,85,99)(H,86,97)(H4,72,73,75)/t49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
PubChem CID118735679
ChEMBLCHEMBL3422510
IUPHARN/A
BindingDB50082069
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
442956KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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