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Ligand

NameCHEMBL2370038
Molecular formulaC63H95N19O13
IUPAC name(2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1326.57
Hydrogen bond acceptor17
Hydrogen bond donor13
XlogP-5.7
SynonymsBDBM50045209
D-Arg-Arg-Pro-Hyp-N-methylGly-N-methylPhe-Ser-D-Tic-Oic-Arg
Inchi KeyAZCPBKMHORCIDE-HXSZPVNOSA-N
Inchi IDInChI=1S/C63H95N19O13/c1-77(57(91)50-31-40(84)33-81(50)58(92)46-23-13-27-79(46)55(89)42(20-11-25-72-62(67)68)74-52(86)41(64)19-10-24-71-61(65)66)34-51(85)78(2)47(28-36-14-4-3-5-15-36)53(87)76-44(35-83)56(90)80-32-39-18-7-6-16-37(39)29-49(80)59(93)82-45-22-9-8-17-38(45)30-48(82)54(88)75-43(60(94)95)21-12-26-73-63(69)70/h3-7,14-16,18,38,40-50,83-84H,8-13,17,19-35,64H2,1-2H3,(H,74,86)(H,75,88)(H,76,87)(H,94,95)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t38?,40-,41+,42-,43-,44-,45?,46-,47-,48-,49+,50-/m0/s1
PubChem CID73353001
ChEMBLCHEMBL2370038
IUPHARN/A
BindingDB50045209
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: 1
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GLASS IDNameUniProtGeneSpeciesLength
18031B2 bradykinin receptorO70526BDKRB2Cavia porcellus (Guinea pig)372

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