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Ligand

NameCHEMBL407697
Molecular formulaC54H78N12O19
IUPAC name(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight1199.28
Hydrogen bond acceptor20
Hydrogen bond donor17
XlogP-5.6
SynonymsBDBM50062189
YVHyp-TNVGSEAF
Inchi KeyBNWZXNCSAKOWGJ-LWCMRKJHSA-N
Inchi IDInChI=1S/C54H78N12O19/c1-25(2)42(51(81)57-22-40(72)59-37(24-67)49(79)60-34(16-17-41(73)74)47(77)58-27(5)45(75)62-36(54(84)85)19-29-10-8-7-9-11-29)63-48(78)35(21-39(56)71)61-52(82)44(28(6)68)65-50(80)38-20-32(70)23-66(38)53(83)43(26(3)4)64-46(76)33(55)18-30-12-14-31(69)15-13-30/h7-15,25-28,32-38,42-44,67-70H,16-24,55H2,1-6H3,(H2,56,71)(H,57,81)(H,58,77)(H,59,72)(H,60,79)(H,61,82)(H,62,75)(H,63,78)(H,64,76)(H,65,80)(H,73,74)(H,84,85)/t27-,28+,32+,33-,34-,35-,36-,37-,38-,42-,43-,44-/m0/s1
PubChem CID44273867
ChEMBLCHEMBL407697
IUPHARN/A
BindingDB50062189
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
28514Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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