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Ligand

NameCHEMBL2372276
Molecular formulaC65H94N20O13
IUPAC name(2R)-2-[[(2S)-2-[[(2S)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-1-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1363.59
Hydrogen bond acceptor17
Hydrogen bond donor16
XlogP-4.7
SynonymsBDBM50407803
Inchi KeyCOQNAUDJZKBTMO-OLKWYUCKSA-N
Inchi IDInChI=1S/C65H94N20O13/c66-42(22-10-28-73-62(67)68)54(89)80-46(35-40-18-6-2-7-19-40)56(91)78-43(23-11-29-74-63(69)70)59(94)84-32-15-27-51(84)60(95)83-31-14-26-50(83)58(93)76-37-52(87)77-45(34-39-16-4-1-5-17-39)55(90)81-48(38-86)53(88)49-25-13-33-85(49)65(98)82-47(36-41-20-8-3-9-21-41)57(92)79-44(61(96)97)24-12-30-75-64(71)72/h1-9,16-21,42-51,86H,10-15,22-38,66H2,(H,76,93)(H,77,87)(H,78,91)(H,79,92)(H,80,89)(H,81,90)(H,82,98)(H,96,97)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t42-,43-,44+,45-,46+,47-,48-,49-,50-,51-/m0/s1
PubChem CID73353239
ChEMBLCHEMBL2372276
IUPHARN/A
BindingDB50407803
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
46888B2 bradykinin receptorQ28642BDKRB2Oryctolagus cuniculus (Rabbit)367
46889B2 bradykinin receptorP25023Bdkrb2Rattus norvegicus (Rat)396
46890B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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