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Ligand

NameCHEMBL407328
Molecular formulaC57H68N14O10
IUPAC name(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoic acid
Molecular weight1109.26
Hydrogen bond acceptor12
Hydrogen bond donor15
XlogP0.1
SynonymsBDBM50407407
Inchi KeyIWSUNBYVEYOHFF-PEURKWGASA-N
Inchi IDInChI=1S/C57H68N14O10/c1-30(2)49(71-54(78)47(25-34-29-65-42-15-8-5-12-38(34)42)69-51(75)44(22-31-17-19-35(72)20-18-31)67-50(74)39(58)26-48(59)73)55(79)70-46(24-33-28-64-41-14-7-4-11-37(33)41)53(77)68-45(23-32-27-63-40-13-6-3-10-36(32)40)52(76)66-43(56(80)81)16-9-21-62-57(60)61/h3-8,10-15,17-20,27-30,39,43-47,49,63-65,72H,9,16,21-26,58H2,1-2H3,(H2,59,73)(H,66,76)(H,67,74)(H,68,77)(H,69,75)(H,70,79)(H,71,78)(H,80,81)(H4,60,61,62)/t39-,43-,44-,45+,46+,47+,49-/m0/s1
PubChem CID44324721
ChEMBLCHEMBL407328
IUPHARN/A
BindingDB50407407
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
143625Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
143626Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
143627Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

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