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Ligand

NameCHEMBL376719
Molecular formulaC60H82N12O14
IUPAC name(3S)-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
Molecular weight1195.39
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-0.8
SynonymsBDBM50422946
[Asp31,Pro34,Phe35]CGRP(27-37)
Inchi KeyBAYUFTCZBUGKHJ-KTHKGSMISA-N
Inchi IDInChI=1S/C60H82N12O14/c1-33(2)48(68-55(81)43(31-47(75)76)67-59(85)50(36(6)73)70-57(83)45-25-17-27-72(45)60(86)49(34(3)4)69-53(79)40(61)28-37-18-10-7-11-19-37)58(84)63-32-46(74)71-26-16-24-44(71)56(82)66-42(30-39-22-14-9-15-23-39)54(80)64-35(5)52(78)65-41(51(62)77)29-38-20-12-8-13-21-38/h7-15,18-23,33-36,40-45,48-50,73H,16-17,24-32,61H2,1-6H3,(H2,62,77)(H,63,84)(H,64,80)(H,65,78)(H,66,82)(H,67,85)(H,68,81)(H,69,79)(H,70,83)(H,75,76)/t35-,36+,40-,41-,42-,43-,44-,45-,48-,49-,50-/m0/s1
PubChem CID11434781
ChEMBLCHEMBL376719
IUPHARN/A
BindingDB50422946
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
19315Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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