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BDBM50413240 CHEMBL471412

SMILES: COc1ccc(N(C(C(=O)NC2CCCC2)c2ccccc2F)C(=O)c2ccccc2)c(OC)c1

InChI Key: InChIKey=KUUCRERQLRLCSS-UHFFFAOYSA-N

Data: 4 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50413240   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50413240
PNG
(CHEMBL471412)
Show SMILES COc1ccc(N(C(C(=O)NC2CCCC2)c2ccccc2F)C(=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C28H29FN2O4/c1-34-21-16-17-24(25(18-21)35-2)31(28(33)19-10-4-3-5-11-19)26(22-14-8-9-15-23(22)29)27(32)30-20-12-6-7-13-20/h3-5,8-11,14-18,20,26H,6-7,12-13H2,1-2H3,(H,30,32)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 39.8n/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))
BDBM50413240
PNG
(CHEMBL471412)
Show SMILES COc1ccc(N(C(C(=O)NC2CCCC2)c2ccccc2F)C(=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C28H29FN2O4/c1-34-21-16-17-24(25(18-21)35-2)31(28(33)19-10-4-3-5-11-19)26(22-14-8-9-15-23(22)29)27(32)30-20-12-6-7-13-20/h3-5,8-11,14-18,20,26H,6-7,12-13H2,1-2H3,(H,30,32)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 31.6n/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))
BDBM50413240
PNG
(CHEMBL471412)
Show SMILES COc1ccc(N(C(C(=O)NC2CCCC2)c2ccccc2F)C(=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C28H29FN2O4/c1-34-21-16-17-24(25(18-21)35-2)31(28(33)19-10-4-3-5-11-19)26(22-14-8-9-15-23(22)29)27(32)30-20-12-6-7-13-20/h3-5,8-11,14-18,20,26H,6-7,12-13H2,1-2H3,(H,30,32)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 794n/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
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50413240
PNG
(CHEMBL471412)
Show SMILES COc1ccc(N(C(C(=O)NC2CCCC2)c2ccccc2F)C(=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C28H29FN2O4/c1-34-21-16-17-24(25(18-21)35-2)31(28(33)19-10-4-3-5-11-19)26(22-14-8-9-15-23(22)29)27(32)30-20-12-6-7-13-20/h3-5,8-11,14-18,20,26H,6-7,12-13H2,1-2H3,(H,30,32)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 123n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant C5a receptor expressed in HEK cells assessed as inhibition of C5a-induced [35S]GTPgammaS binding


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))
BDBM50413240
PNG
(CHEMBL471412)
Show SMILES COc1ccc(N(C(C(=O)NC2CCCC2)c2ccccc2F)C(=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C28H29FN2O4/c1-34-21-16-17-24(25(18-21)35-2)31(28(33)19-10-4-3-5-11-19)26(22-14-8-9-15-23(22)29)27(32)30-20-12-6-7-13-20/h3-5,8-11,14-18,20,26H,6-7,12-13H2,1-2H3,(H,30,32)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 25.1n/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