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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 569.7
BDBM50182224

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
B1 bradykinin receptor


(Homo sapiens (Human))
BDBM50182224
PNG
(2-((S)-1-(4-butoxyphenylsulfonyl)piperidin-2-yl)-N...)
Show SMILES CCCCOc1ccc(cc1)S(=O)(=O)N1CCCC[C@H]1CC(=O)N[C@@H]1CCCc2cc(CNC(C)(C)C)ccc12
Show InChI InChI=1S/C32H47N3O4S/c1-5-6-20-39-27-14-16-28(17-15-27)40(37,38)35-19-8-7-11-26(35)22-31(36)34-30-12-9-10-25-21-24(13-18-29(25)30)23-33-32(2,3)4/h13-18,21,26,30,33H,5-12,19-20,22-23H2,1-4H3,(H,34,36)/t26-,30+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 590n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human B1 receptor by calcium influx functional assay


Bioorg Med Chem Lett 16: 2071-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.069
BindingDB Entry DOI: 10.7270/Q2SN08K7
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))
BDBM50182224
PNG
(2-((S)-1-(4-butoxyphenylsulfonyl)piperidin-2-yl)-N...)
Show SMILES CCCCOc1ccc(cc1)S(=O)(=O)N1CCCC[C@H]1CC(=O)N[C@@H]1CCCc2cc(CNC(C)(C)C)ccc12
Show InChI InChI=1S/C32H47N3O4S/c1-5-6-20-39-27-14-16-28(17-15-27)40(37,38)35-19-8-7-11-26(35)22-31(36)34-30-12-9-10-25-21-24(13-18-29(25)30)23-33-32(2,3)4/h13-18,21,26,30,33H,5-12,19-20,22-23H2,1-4H3,(H,34,36)/t26-,30+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human B1 receptor


Bioorg Med Chem Lett 16: 2071-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.069
BindingDB Entry DOI: 10.7270/Q2SN08K7
More data for this
Ligand-Target Pair