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Ligand

NameCHEMBL3038096
Molecular formulaC57H89N19O13S
IUPAC name(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1280.52
Hydrogen bond acceptor18
Hydrogen bond donor16
XlogP-6.2
SynonymsBDBM50408047
Inchi KeyGLGIPOFSNUBXAM-QSBTYHCNSA-N
Inchi IDInChI=1S/C57H89N19O13S/c58-37(17-7-21-65-55(59)60)47(81)71-38(18-8-22-66-56(61)62)51(85)74-24-10-20-43(74)53(87)76-30-35(78)27-44(76)50(84)68-29-45(79)70-40(28-36-16-11-25-90-36)48(82)73-42(32-77)49(83)72-41(26-33-12-3-1-4-13-33)52(86)75(34-14-5-2-6-15-34)31-46(80)69-39(54(88)89)19-9-23-67-57(63)64/h1,3-4,11-13,16,25,34-35,37-44,77-78H,2,5-10,14-15,17-24,26-32,58H2,(H,68,84)(H,69,80)(H,70,79)(H,71,81)(H,72,83)(H,73,82)(H,88,89)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t35-,37+,38+,39+,40+,41-,42+,43+,44+/m1/s1
PubChem CID73348186
ChEMBLCHEMBL3038096
IUPHARN/A
BindingDB50408047
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
99297B1 bradykinin receptorP46663BDKRB1Homo sapiens (Human)353
99295B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391
99296B2 bradykinin receptorP25023Bdkrb2Rattus norvegicus (Rat)396

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