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Ligand

NameCHEMBL3038105
Molecular formulaC52H79N15O12S
IUPAC name(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-benzylamino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular weight1138.36
Hydrogen bond acceptor18
Hydrogen bond donor13
XlogP-5.5
SynonymsBDBM50408046
Inchi KeyIQEQRSGEGRUUMU-PEOMDZESSA-N
Inchi IDInChI=1S/C52H79N15O12S/c53-34(14-6-18-58-51(54)55)44(72)62-35(15-7-19-59-52(56)57)48(76)65-20-8-17-39(65)49(77)66-27-32(69)23-40(66)46(74)60-25-42(70)61-36(24-33-13-9-21-80-33)45(73)63-37(29-68)47(75)64(26-30-10-2-1-3-11-30)28-43(71)67-38-16-5-4-12-31(38)22-41(67)50(78)79/h1-3,9-11,13,21,31-32,34-41,52,59,68-69H,4-8,12,14-20,22-29,53,56-57H2,(H,60,74)(H,61,70)(H,62,72)(H,63,73)(H,78,79)(H4,54,55,58)/t31?,32-,34-,35+,36+,37+,38?,39+,40+,41+/m1/s1
PubChem CID73354242
ChEMBLCHEMBL3038105
IUPHARN/A
BindingDB50408046
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
139191B1 bradykinin receptorP46663BDKRB1Homo sapiens (Human)353
139192B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391
139193B2 bradykinin receptorP25023Bdkrb2Rattus norvegicus (Rat)396

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