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Ligand

NameNpc 349
Molecular formulaC56H83N19O13S2
IUPAC name(2R)-3-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-2-[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pentanoic acid
Molecular weight1294.52
Hydrogen bond acceptor22
Hydrogen bond donor17
XlogP-7.9
SynonymsNPC-349
Arg-3-hyp-5,8-thi-7-phe-bradykinin
B 4162
B 4881
B 6572
[ Show all ]
Inchi KeyMHBUKMPYIGAURU-WIDHDRDXSA-N
Inchi IDInChI=1S/C56H83N19O13S2/c57-35(13-4-17-66-53(60)61)45(80)71-38(14-5-18-67-54(62)63)50(85)74-20-6-15-42(74)44(79)34(16-19-68-55(64)65)56(52(87)88,43(78)28-70-47(82)39-24-31(77)27-69-39)75(49(84)37(59)26-33-12-8-22-90-33)51(86)40(23-30-9-2-1-3-10-30)72-48(83)41(29-76)73-46(81)36(58)25-32-11-7-21-89-32/h1-3,7-12,21-22,31,34-42,69,76-77H,4-6,13-20,23-29,57-59H2,(H,70,82)(H,71,80)(H,72,83)(H,73,81)(H,87,88)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t31-,34?,35-,36+,37+,38+,39+,40-,41+,42+,56-/m1/s1
PubChem CID123973
ChEMBLN/A
IUPHAR675
BindingDBN/A
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
554318B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391
554319B2 bradykinin receptorP32299Bdkrb2Mus musculus (Mouse)392

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