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Ligand

NameCHEMBL413730
Molecular formulaC51H64N10O14
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1041.13
Hydrogen bond acceptor16
Hydrogen bond donor15
XlogP-0.7
SynonymsBDBM50407451
Inchi KeyLIBMVZSNXFIDIR-PDSARRMPSA-N
Inchi IDInChI=1S/C51H64N10O14/c1-27(2)43(61-48(72)41(25-31-11-19-35(65)20-12-31)59-46(70)38(22-28-5-13-32(62)14-6-28)57-44(68)36(52)26-42(66)67)49(73)60-40(24-30-9-17-34(64)18-10-30)47(71)58-39(23-29-7-15-33(63)16-8-29)45(69)56-37(50(74)75)4-3-21-55-51(53)54/h5-20,27,36-41,43,62-65H,3-4,21-26,52H2,1-2H3,(H,56,69)(H,57,68)(H,58,71)(H,59,70)(H,60,73)(H,61,72)(H,66,67)(H,74,75)(H4,53,54,55)/t36-,37-,38-,39-,40-,41-,43-/m0/s1
PubChem CID44324720
ChEMBLCHEMBL413730
IUPHARN/A
BindingDB50407451
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
188044Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
188045Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
188046Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

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