Bioactive Compound Details

BioIDbio2567
NameBRADYKININ
ChEMBL IDCHEMBL406291
Molecular FormulaC50H73N15O11
Molecular Weight1060.23
Molecular Weight (Monoisotopic)1059.5614
TypeProtein
Max PhasePhase 2
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsBRADYKININ|BRS-640|CALLIDIN I|KALLIDIN I|KALLIDIN-9
SmilesN=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InchiInChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
Inchi KeyQXZGBUJJYSLZLT-FDISYFBBSA-N
Molecular SpeciesNone
Targets16.0
Bioactivities55.0
Np Likeness ScoreNone
Records Key['BK', 'Bradykinin', 'H-Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg-OH', 'Bradykinin', '12', 'Bradykinin', 'bradykinin', '1', 'Bradykinin', 'bradykinin', 'BK', 'SID50112435', 'HMDB04246', 'BRADYKININ', 'BK', 'Bradykinin']
Records Name['(BK) H-Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg-OH', '(bradykinin triacetate)2-(2-{[1-(2-{2-[2-({1-[1-(2-Amino-5-guanidino-pentanoyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonyl}-amino)-acetylamino]-3-phenyl-propionylamino}-3-hydroxy-propionyl)-pyrrolidine-2-carbonyl]-amino}-3-phenyl-propionylamino)-5-guanidino-pentanoic acid', '2-(2-{[1-(2-{2-[2-({1-[1-(2-Amino-5-guanidino-pentanoyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonyl}-amino)-acetylamino]-3-phenyl-propionylamino}-3-hydroxy-propionyl)-pyrrolidine-2-carbonyl]-amino}-3-phenyl-propionylamino)-5-guanidino-pentanoic acid (Bradykinin)', '2-(2-{[1-(2-{2-[2-({1-[1-(2-Amino-5-guanidino-pentanoyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonyl}-amino)-acetylamino]-3-phenyl-propionylamino}-3-hydroxy-propionyl)-pyrrolidine-2-carbonyl]-amino}-3-phenyl-propionylamino)-5-guanidino-pentanoic acid', '2-(2-{[1-(2-{2-[2-({1-[1-(2-Amino-5-guanidino-pentanoyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonyl}-amino)-acetylamino]-3-phenyl-propionylamino}-3-hydroxy-propionyl)-pyrrolidine-2-carbonyl]-amino}-3-phenyl-propionylamino)-5-guanidino-pentanoic acid', '2-(2-{[2-(2-{2-[2-({1-[1-(2-Amino-5-guanidino-pentanoyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonyl}-amino)-acetylamino]-3-phenyl-propionylamino}-3-hydroxy-propionyl)-pyrrolidine-1-carbonyl]-amino}-3-phenyl-propionylamino)-5-guanidino-pentanoic acid', 'bradykinin', '2-(2-{[1-(2-{2-[2-({1-[1-(2-Amino-5-guanidino-pentanoyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonyl}-amino)-acetylamino]-3-phenyl-propionylamino}-3-hydroxy-propionyl)-pyrrolidine-2-carbonyl]-amino}-3-phenyl-propionylamino)-5-guanidino-pentanoic acid', '2-(2-{[1-(2-{2-[2-({1-[1-(2-Amino-5-guanidino-pentanoyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonyl}-amino)-acetylamino]-3-phenyl-propionylamino}-3-hydroxy-propionyl)-pyrrolidine-2-carbonyl]-amino}-3-phenyl-propionylamino)-5-guanidino-pentanoic acid', 'Bradykinin', '2-(2-{[1-(2-{2-[2-({1-[1-(2-Amino-5-guanidino-pentanoyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonyl}-amino)-acetylamino]-3-phenyl-propionylamino}-3-hydroxy-propionyl)-pyrrolidine-2-carbonyl]-amino}-3-phenyl-propionylamino)-5-guanidino-pentanoic acid', 'SID50112435', 'Bradykinin', 'BRADYKININ', 'Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg', 'Bradykinin']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure