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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'C5a anaphylatoxin chemotactic receptor 1' and Ligand = 'BDBM50462093'   
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 1


(Homo sapiens (Human))
BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
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n/an/a 1n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human neutrophils assessed as inhibition of recombinant human C5a-induced chemotaxis preincubated for 30 mins followe...


J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))
BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
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n/an/a 1n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human blood granulocytes assessed as inhibition of recombinant human C5a-induced CD11b expression on granulocytes pre...


J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))
BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
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n/an/a 1n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human HL60 cells assessed as inhibition of recombinant human C5a-induced oxidative burst after 30 mins by fluorescenc...


J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))
BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
PDB

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PC sid
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n/an/a 1n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human U937 cells assessed as inhibition of recombinant human C5a-induced cell degranulation preincubated for 30 mins ...


J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))
BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
PDB

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UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
Article
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n/an/a 1n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human U937 cells assessed as inhibition of recombinant human C5a-induced intracellular calcium mobilization preincuba...


J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))
BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
PDB

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UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human C5aR1 expressed in Sf9 insect cell membranes co-expressing G-alphai2,G-beta1 and G-gamma2 assessed as inhibi...


J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor 1


(Homo sapiens (Human))
BDBM50462093
PNG
(CHEMBL4245250)
Show SMILES CCCCn1c(nc(c1N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C35H33N3O4/c1-2-3-18-38-34(28-12-8-5-9-13-28)36-33(27-10-6-4-7-11-27)35(38)37(21-25-14-16-29-31(19-25)41-23-39-29)22-26-15-17-30-32(20-26)42-24-40-30/h4-17,19-20H,2-3,18,21-24H2,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity at C5aR1 in human U937 cells assessed as inhibition of recombinant human C5a-induced chemotaxis preincubated for 30 mins followed...


J Med Chem 61: 3253-3276 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00882
BindingDB Entry DOI: 10.7270/Q2MK6GJ9
More data for this
Ligand-Target Pair