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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'C5a anaphylatoxin chemotactic receptor (C5aR)' and Ligand = 'BDBM50413247'   
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
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50413247
PNG
(CHEMBL472455)
Show SMILES COc1ccc(N(C(C(=O)NC2CCCC2)c2ccccc2F)C(=O)c2ccco2)c(OC)c1
Show InChI InChI=1S/C26H27FN2O5/c1-32-18-13-14-21(23(16-18)33-2)29(26(31)22-12-7-15-34-22)24(19-10-5-6-11-20(19)27)25(30)28-17-8-3-4-9-17/h5-7,10-17,24H,3-4,8-9H2,1-2H3,(H,28,30)
PDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 79.4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [Alexa647]C5a from human recombinant C5a receptor expressed in HEK cells by whole cell binding assay


Bioorg Med Chem Lett 19: 1143-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.104
BindingDB Entry DOI: 10.7270/Q2Q241G1
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50413247
PNG
(CHEMBL472455)
Show SMILES COc1ccc(N(C(C(=O)NC2CCCC2)c2ccccc2F)C(=O)c2ccco2)c(OC)c1
Show InChI InChI=1S/C26H27FN2O5/c1-32-18-13-14-21(23(16-18)33-2)29(26(31)22-12-7-15-34-22)24(19-10-5-6-11-20(19)27)25(30)28-17-8-3-4-9-17/h5-7,10-17,24H,3-4,8-9H2,1-2H3,(H,28,30)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 126n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization


Bioorg Med Chem Lett 19: 1143-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.104
BindingDB Entry DOI: 10.7270/Q2Q241G1
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50413247
PNG
(CHEMBL472455)
Show SMILES COc1ccc(N(C(C(=O)NC2CCCC2)c2ccccc2F)C(=O)c2ccco2)c(OC)c1
Show InChI InChI=1S/C26H27FN2O5/c1-32-18-13-14-21(23(16-18)33-2)29(26(31)22-12-7-15-34-22)24(19-10-5-6-11-20(19)27)25(30)28-17-8-3-4-9-17/h5-7,10-17,24H,3-4,8-9H2,1-2H3,(H,28,30)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 251n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [Alexa647]C5a from human recombinant C5a receptor expressed in HEK cells by membrane binding assay in presence of [35S]GTPgammaS


Bioorg Med Chem Lett 19: 1143-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.104
BindingDB Entry DOI: 10.7270/Q2Q241G1
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50413247
PNG
(CHEMBL472455)
Show SMILES COc1ccc(N(C(C(=O)NC2CCCC2)c2ccccc2F)C(=O)c2ccco2)c(OC)c1
Show InChI InChI=1S/C26H27FN2O5/c1-32-18-13-14-21(23(16-18)33-2)29(26(31)22-12-7-15-34-22)24(19-10-5-6-11-20(19)27)25(30)28-17-8-3-4-9-17/h5-7,10-17,24H,3-4,8-9H2,1-2H3,(H,28,30)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.16E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [Alexa647]C5a from human recombinant C5a receptor expressed in HEK cells by membrane binding assay


Bioorg Med Chem Lett 19: 1143-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.104
BindingDB Entry DOI: 10.7270/Q2Q241G1
More data for this
Ligand-Target Pair