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Ligand

NameCHEMBL1170650
Molecular formulaC34H58N10O7
IUPAC name(2S)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
Molecular weight718.901
Hydrogen bond acceptor9
Hydrogen bond donor10
XlogP-0.2
SynonymsBDBM50322661
(S)-2-((S)-2-amino-3-phenylpropanamido)-N-((6S,9S,12S,15S,16R)-1-amino-6-carbamoyl-16-hydroxy-1-imino-12-isobutyl-9-methyl-8,11,14-trioxo-2,7,10,13-tetraazaheptadecan-15-yl)-4-methylpentanamide
Inchi KeyBHSLIFDSWOJUKW-XCPBJYSRSA-N
Inchi IDInChI=1S/C34H58N10O7/c1-18(2)15-25(31(49)40-20(5)29(47)41-24(28(36)46)13-10-14-39-34(37)38)43-33(51)27(21(6)45)44-32(50)26(16-19(3)4)42-30(48)23(35)17-22-11-8-7-9-12-22/h7-9,11-12,18-21,23-27,45H,10,13-17,35H2,1-6H3,(H2,36,46)(H,40,49)(H,41,47)(H,42,48)(H,43,51)(H,44,50)(H4,37,38,39)/t20-,21+,23-,24-,25-,26-,27-/m0/s1
PubChem CID49799155
ChEMBLCHEMBL1170650
IUPHARN/A
BindingDB50322661
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
24022C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482

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