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Ligand

NameCHEMBL263335
Molecular formulaC53H76N12O18
IUPAC name(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]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 weight1169.26
Hydrogen bond acceptor19
Hydrogen bond donor16
XlogP-5.0
SynonymsBDBM50062191
YVPSNVGSEAF
Inchi KeyBAIHRGSFCCUSBJ-ZIEPZQJASA-N
Inchi IDInChI=1S/C53H76N12O18/c1-26(2)42(51(80)56-23-40(70)58-36(24-66)48(77)59-33(17-18-41(71)72)46(75)57-28(5)44(73)61-35(53(82)83)21-29-10-7-6-8-11-29)63-47(76)34(22-39(55)69)60-49(78)37(25-67)62-50(79)38-12-9-19-65(38)52(81)43(27(3)4)64-45(74)32(54)20-30-13-15-31(68)16-14-30/h6-8,10-11,13-16,26-28,32-38,42-43,66-68H,9,12,17-25,54H2,1-5H3,(H2,55,69)(H,56,80)(H,57,75)(H,58,70)(H,59,77)(H,60,78)(H,61,73)(H,62,79)(H,63,76)(H,64,74)(H,71,72)(H,82,83)/t28-,32-,33-,34-,35-,36-,37-,38-,42-,43-/m0/s1
PubChem CID44273843
ChEMBLCHEMBL263335
IUPHARN/A
BindingDB50062191
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
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GLASS IDNameUniProtGeneSpeciesLength
18894Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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