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Ligand

NameCHEMBL315388
Molecular formulaC42H72N10O8
IUPAC name(2S)-2-[[(2S)-1-[(2S)-2-[13-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]tridecanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Molecular weight845.1
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-0.5
SynonymsBDBM50290545
(S)-2-{[(S)-1-((S)-2-{13-[(S)-2-((S)-2,6-Diamino-hexanoylamino)-5-guanidino-pentanoylamino]-tridecanoylamino}-3-hydroxy-propionyl)-pyrrolidine-2-carbonyl]-amino}-3-phenyl-propionic acid
Inchi KeyYXJFPVFZYQAHPA-ZZTWKDBPSA-N
Inchi IDInChI=1S/C42H72N10O8/c43-24-14-13-20-31(44)37(55)50-32(21-16-26-48-42(45)46)38(56)47-25-15-8-6-4-2-1-3-5-7-12-23-36(54)49-34(29-53)40(58)52-27-17-22-35(52)39(57)51-33(41(59)60)28-30-18-10-9-11-19-30/h9-11,18-19,31-35,53H,1-8,12-17,20-29,43-44H2,(H,47,56)(H,49,54)(H,50,55)(H,51,57)(H,59,60)(H4,45,46,48)/t31-,32-,33-,34-,35-/m0/s1
PubChem CID44323260
ChEMBLCHEMBL315388
IUPHARN/A
BindingDB50290545
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
421545B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337

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