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Ligand

NameCHEMBL265814
Molecular formulaC52H88N12O9
IUPAC name(2R,3aS,7aS)-1-[(2R)-2-[[(2S)-2-[11-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]undecanoylamino]-3-hydroxypropanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular weight1025.35
Hydrogen bond acceptor13
Hydrogen bond donor12
XlogP-0.4
SynonymsBDBM50408808
Inchi KeyWKANAPQDILLUBZ-RSGMTKPOSA-N
Inchi IDInChI=1S/C52H88N12O9/c53-26-14-12-21-38(55)46(67)61-40(22-13-15-27-54)48(69)62-39(23-17-29-59-52(56)57)47(68)58-28-16-6-4-2-1-3-5-7-25-44(66)60-41(33-65)49(70)63-45(37-30-34-18-8-9-19-35(34)31-37)50(71)64-42-24-11-10-20-36(42)32-43(64)51(72)73/h8-9,18-19,36-43,45,65H,1-7,10-17,20-33,53-55H2,(H,58,68)(H,60,66)(H,61,67)(H,62,69)(H,63,70)(H,72,73)(H4,56,57,59)/t36-,38-,39-,40-,41-,42-,43+,45+/m0/s1
PubChem CID44354175
ChEMBLCHEMBL265814
IUPHARN/A
BindingDB50408808
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
375307B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337
375309B2 bradykinin receptorO70526BDKRB2Cavia porcellus (Guinea pig)372

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