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Ligand

NameDPhe6-Bn(1-13)NH2
Molecular formulaC71H104N22O16
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide
Molecular weight1521.75
Hydrogen bond acceptor18
Hydrogen bond donor20
XlogP-2.1
SynonymsBDBM85479
Inchi KeyPENKJYXGHPFNSK-WZGJJMBXSA-N
Inchi IDInChI=1S/C71H104N22O16/c1-36(2)26-49(60(74)99)90-69(108)53(30-42-32-77-35-82-42)86-58(98)34-81-70(109)59(38(5)6)93-61(100)39(7)83-67(106)52(29-41-31-79-44-17-12-11-16-43(41)44)92-66(105)48(20-23-55(73)95)89-68(107)51(28-40-14-9-8-10-15-40)85-57(97)33-80-62(101)50(27-37(3)4)91-63(102)45(18-13-25-78-71(75)76)87-65(104)47(19-22-54(72)94)88-64(103)46-21-24-56(96)84-46/h8-12,14-17,31-32,35-39,45-53,59,79H,13,18-30,33-34H2,1-7H3,(H2,72,94)(H2,73,95)(H2,74,99)(H,77,82)(H,80,101)(H,81,109)(H,83,106)(H,84,96)(H,85,97)(H,86,98)(H,87,104)(H,88,103)(H,89,107)(H,90,108)(H,91,102)(H,92,105)(H,93,100)(H4,75,76,78)/t39-,45-,46-,47-,48-,49-,50-,51+,52-,53-,59-/m0/s1
PubChem CID91898965
ChEMBLN/A
IUPHARN/A
BindingDB85479
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
257787Bombesin receptor subtype-3P32247BRS3Homo sapiens (Human)399
257788Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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