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Ligand

NameCHEMBL384703
Molecular formulaC56H80N12O17
IUPAC name(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
Molecular weight1193.32
Hydrogen bond acceptor18
Hydrogen bond donor14
XlogP-3.9
SynonymsBDBM50062174
FVPTNVGSEPF
Inchi KeyAKBPVTQTECDQSI-VUQRBETOSA-N
Inchi IDInChI=1S/C56H80N12O17/c1-29(2)44(52(80)59-27-42(72)60-38(28-69)49(77)61-35(20-21-43(73)74)54(82)67-22-12-18-39(67)50(78)63-37(56(84)85)25-33-16-10-7-11-17-33)64-48(76)36(26-41(58)71)62-53(81)46(31(5)70)66-51(79)40-19-13-23-68(40)55(83)45(30(3)4)65-47(75)34(57)24-32-14-8-6-9-15-32/h6-11,14-17,29-31,34-40,44-46,69-70H,12-13,18-28,57H2,1-5H3,(H2,58,71)(H,59,80)(H,60,72)(H,61,77)(H,62,81)(H,63,78)(H,64,76)(H,65,75)(H,66,79)(H,73,74)(H,84,85)/t31-,34+,35+,36+,37+,38+,39+,40+,44+,45+,46+/m1/s1
PubChem CID44274097
ChEMBLCHEMBL384703
IUPHARN/A
BindingDB50062174
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
7409Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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