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Ligand

NameCHEMBL405644
Molecular formulaC50H80N14O10
IUPAC name(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[4-[[1-[4-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]cycloheptanecarbonyl]amino]butanoylamino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular weight1037.28
Hydrogen bond acceptor13
Hydrogen bond donor12
XlogP-3.8
SynonymsBDBM50408805
Inchi KeyJAHLQUZQPXZJCT-CYJRSITMSA-N
Inchi IDInChI=1S/C50H80N14O10/c51-34(16-9-25-58-48(52)53)42(68)61-35(17-10-26-59-49(54)55)43(69)56-23-12-20-41(67)62-50(21-7-1-2-8-22-50)47(74)57-24-11-19-40(66)60-36(30-65)44(70)63-29-33-15-4-3-13-31(33)27-38(63)45(71)64-37-18-6-5-14-32(37)28-39(64)46(72)73/h3-4,13,15,32,34-39,65H,1-2,5-12,14,16-30,51H2,(H,56,69)(H,57,74)(H,60,66)(H,61,68)(H,62,67)(H,72,73)(H4,52,53,58)(H4,54,55,59)/t32-,34+,35-,36-,37-,38+,39-/m0/s1
PubChem CID44354032
ChEMBLCHEMBL405644
IUPHARN/A
BindingDB50408805
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
145900B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337
145901B2 bradykinin receptorO70526BDKRB2Cavia porcellus (Guinea pig)372

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