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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 389.4
BDBM50105654
Wt: 325.8
BDBM50105656
Wt: 381.5
BDBM50105659
Wt: 353.4
BDBM50105662
Wt: 388.8
BDBM50411335
Wt: 374.3
BDBM50422987
Wt: 388.4
BDBM50422989
Wt: 374.3
BDBM50422990
Wt: 362.3
BDBM50422991
Wt: 369.3
BDBM50422996
Wt: 378.8
BDBM50423000
Wt: 358.3
BDBM50423001
Wt: 388.8
BDBM50423002
Wt: 388.4
BDBM50520311
Wt: 374.4
BDBM50520300
Displayed 1 to 15 (of 216 total )  |  Next  |  Last  >>

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

Found 21 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
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50423000
PNG
(CHEMBL231405)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-c1ccc(o1)-c1cccc(Cl)c1)-[#6](-[#8])=O
Show InChI InChI=1S/C17H19ClN4O4/c18-11-4-1-3-10(9-11)13-6-7-14(26-13)15(23)22-12(16(24)25)5-2-8-21-17(19)20/h1,3-4,6-7,9,12H,2,5,8H2,(H,22,23)(H,24,25)(H4,19,20,21)/t12-/m1/s1
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n/an/a 79n/an/an/an/an/an/a



UCB Global Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay


Bioorg Med Chem Lett 17: 3258-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.022
BindingDB Entry DOI: 10.7270/Q2V69KTN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50423001
PNG
(CHEMBL231303)
Show SMILES [#6]-c1cccc(c1)-c1ccc(o1)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C18H22N4O4/c1-11-4-2-5-12(10-11)14-7-8-15(26-14)16(23)22-13(17(24)25)6-3-9-21-18(19)20/h2,4-5,7-8,10,13H,3,6,9H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t13-/m1/s1
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n/an/a 126n/an/an/an/an/an/a



UCB Global Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay


Bioorg Med Chem Lett 17: 3258-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.022
BindingDB Entry DOI: 10.7270/Q2V69KTN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50422989
PNG
(CHEMBL427268)
Show SMILES [#6]-[#6]-[#8]-c1cccc(c1)-c1ccc(o1)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C19H24N4O5/c1-2-27-13-6-3-5-12(11-13)15-8-9-16(28-15)17(24)23-14(18(25)26)7-4-10-22-19(20)21/h3,5-6,8-9,11,14H,2,4,7,10H2,1H3,(H,23,24)(H,25,26)(H4,20,21,22)/t14-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



UCB Global Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay


Bioorg Med Chem Lett 17: 3258-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.022
BindingDB Entry DOI: 10.7270/Q2V69KTN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50422996
PNG
(CHEMBL231404)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-c1ccc(o1)-c1cccc(c1)C#N)-[#6](-[#8])=O
Show InChI InChI=1S/C18H19N5O4/c19-10-11-3-1-4-12(9-11)14-6-7-15(27-14)16(24)23-13(17(25)26)5-2-8-22-18(20)21/h1,3-4,6-7,9,13H,2,5,8H2,(H,23,24)(H,25,26)(H4,20,21,22)/t13-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



UCB Global Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay


Bioorg Med Chem Lett 17: 3258-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.022
BindingDB Entry DOI: 10.7270/Q2V69KTN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50422990
PNG
(CHEMBL394538)
Show SMILES [#6]-[#8]-c1cccc(c1)-c1ccc(o1)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C18H22N4O5/c1-26-12-5-2-4-11(10-12)14-7-8-15(27-14)16(23)22-13(17(24)25)6-3-9-21-18(19)20/h2,4-5,7-8,10,13H,3,6,9H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t13-/m1/s1
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n/an/a 316n/an/an/an/an/an/a



UCB Global Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay


Bioorg Med Chem Lett 17: 3258-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.022
BindingDB Entry DOI: 10.7270/Q2V69KTN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50422991
PNG
(CHEMBL389349)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-c1ccc(o1)-c1cccc(F)c1)-[#6](-[#8])=O
Show InChI InChI=1S/C17H19FN4O4/c18-11-4-1-3-10(9-11)13-6-7-14(26-13)15(23)22-12(16(24)25)5-2-8-21-17(19)20/h1,3-4,6-7,9,12H,2,5,8H2,(H,22,23)(H,24,25)(H4,19,20,21)/t12-/m1/s1
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n/an/a 316n/an/an/an/an/an/a



UCB Global Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay


Bioorg Med Chem Lett 17: 3258-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.022
BindingDB Entry DOI: 10.7270/Q2V69KTN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50422987
PNG
(CHEMBL394539)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-c1ccc(o1)-c1cccc(-[#6]-[#8])c1)-[#6](-[#8])=O
Show InChI InChI=1S/C18H22N4O5/c19-18(20)21-8-2-5-13(17(25)26)22-16(24)15-7-6-14(27-15)12-4-1-3-11(9-12)10-23/h1,3-4,6-7,9,13,23H,2,5,8,10H2,(H,22,24)(H,25,26)(H4,19,20,21)/t13-/m1/s1
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n/an/a 794n/an/an/an/an/an/a



UCB Global Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay


Bioorg Med Chem Lett 17: 3258-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.022
BindingDB Entry DOI: 10.7270/Q2V69KTN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50423002
PNG
(CHEMBL228847)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-c1cccc(c1)-c1cccc(Cl)c1)-[#6](-[#8])=O
Show InChI InChI=1S/C19H21ClN4O3/c20-15-7-2-5-13(11-15)12-4-1-6-14(10-12)17(25)24-16(18(26)27)8-3-9-23-19(21)22/h1-2,4-7,10-11,16H,3,8-9H2,(H,24,25)(H,26,27)(H4,21,22,23)/t16-/m1/s1
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n/an/a 794n/an/an/an/an/an/a



UCB Global Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay


Bioorg Med Chem Lett 17: 3258-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.022
BindingDB Entry DOI: 10.7270/Q2V69KTN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50105662
PNG
(1,3-Bis-[(Z)-4-methyl-benzylimino]-2,3-dihydro-1H-...)
Show SMILES Cc1ccc(CNC2=N\C(=N/Cc3ccc(C)cc3)c3ccccc23)cc1 |t:7|
Show InChI InChI=1S/C24H23N3/c1-17-7-11-19(12-8-17)15-25-23-21-5-3-4-6-22(21)24(27-23)26-16-20-13-9-18(2)10-14-20/h3-14H,15-16H2,1-2H3,(H,25,26,27)
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n/an/a 1.70E+3n/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay


Bioorg Med Chem Lett 11: 2817-20 (2001)


BindingDB Entry DOI: 10.7270/Q25Q4VDN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50105659
PNG
(1,3-Bis-[(Z)-2-p-tolyl-ethylimino]-2,3-dihydro-1H-...)
Show SMILES Cc1ccc(CCNC2=N\C(=N/CCc3ccc(C)cc3)c3ccccc23)cc1 |t:8|
Show InChI InChI=1S/C26H27N3/c1-19-7-11-21(12-8-19)15-17-27-25-23-5-3-4-6-24(23)26(29-25)28-18-16-22-13-9-20(2)10-14-22/h3-14H,15-18H2,1-2H3,(H,27,28,29)
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n/an/a 6.14E+3n/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay


Bioorg Med Chem Lett 11: 2817-20 (2001)


BindingDB Entry DOI: 10.7270/Q25Q4VDN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50105656
PNG
(1-[(Z)-2-(4-Chloro-phenyl)-ethylimino]-3-[(Z)-isop...)
Show SMILES CC(C)NC1=N\C(=N/CCc2ccc(Cl)cc2)c2ccccc12 |t:4|
Show InChI InChI=1S/C19H20ClN3/c1-13(2)22-19-17-6-4-3-5-16(17)18(23-19)21-12-11-14-7-9-15(20)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,22,23)
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n/an/a 8.45E+3n/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay


Bioorg Med Chem Lett 11: 2817-20 (2001)


BindingDB Entry DOI: 10.7270/Q25Q4VDN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50520311
PNG
(CHEMBL4521007)
Show SMILES CC(c1ccc(s1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C19H24N4O3S/c1-12(13-6-3-2-4-7-13)15-9-10-16(27-15)17(24)23-14(18(25)26)8-5-11-22-19(20)21/h2-4,6-7,9-10,12,14H,5,8,11H2,1H3,(H,23,24)(H,25,26)(H4,20,21,22)/t12?,14-/m0/s1
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n/an/a<1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f...


J Med Chem 63: 529-541 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50520300
PNG
(CHEMBL4439168)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1ccc(Cc2ccccc2)s1)C(O)=O |r|
Show InChI InChI=1S/C18H22N4O3S/c19-18(20)21-10-4-7-14(17(24)25)22-16(23)15-9-8-13(26-15)11-12-5-2-1-3-6-12/h1-3,5-6,8-9,14H,4,7,10-11H2,(H,22,23)(H,24,25)(H4,19,20,21)/t14-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f...


J Med Chem 63: 529-541 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50520300
PNG
(CHEMBL4439168)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1ccc(Cc2ccccc2)s1)C(O)=O |r|
Show InChI InChI=1S/C18H22N4O3S/c19-18(20)21-10-4-7-14(17(24)25)22-16(23)15-9-8-13(26-15)11-12-5-2-1-3-6-12/h1-3,5-6,8-9,14H,4,7,10-11H2,(H,22,23)(H,24,25)(H4,19,20,21)/t14-/m0/s1
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n/an/a<1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f...


J Med Chem 63: 529-541 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50520311
PNG
(CHEMBL4521007)
Show SMILES CC(c1ccc(s1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C19H24N4O3S/c1-12(13-6-3-2-4-7-13)15-9-10-16(27-15)17(24)23-14(18(25)26)8-5-11-22-19(20)21/h2-4,6-7,9-10,12,14H,5,8,11H2,1H3,(H,23,24)(H,25,26)(H4,20,21,22)/t12?,14-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f...


J Med Chem 63: 529-541 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50105654
PNG
(1,3-Bis-[(Z)-2-(4-fluoro-phenyl)-ethylimino]-2,3-d...)
Show SMILES Fc1ccc(CCNC2=N\C(=N/CCc3ccc(F)cc3)c3ccccc23)cc1 |t:8|
Show InChI InChI=1S/C24H21F2N3/c25-19-9-5-17(6-10-19)13-15-27-23-21-3-1-2-4-22(21)24(29-23)28-16-14-18-7-11-20(26)12-8-18/h1-12H,13-16H2,(H,27,28,29)
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n/an/a 1.14E+4n/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay


Bioorg Med Chem Lett 11: 2817-20 (2001)


BindingDB Entry DOI: 10.7270/Q25Q4VDN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50411335
PNG
(CHEMBL228846)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-c1ccc(cc1)-c1cccc(Cl)c1)-[#6](-[#8])=O
Show InChI InChI=1S/C19H21ClN4O3/c20-15-4-1-3-14(11-15)12-6-8-13(9-7-12)17(25)24-16(18(26)27)5-2-10-23-19(21)22/h1,3-4,6-9,11,16H,2,5,10H2,(H,24,25)(H,26,27)(H4,21,22,23)/t16-/m1/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



UCB Global Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay


Bioorg Med Chem Lett 17: 3258-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.022
BindingDB Entry DOI: 10.7270/Q2V69KTN
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50520300
PNG
(CHEMBL4439168)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1ccc(Cc2ccccc2)s1)C(O)=O |r|
Show InChI InChI=1S/C18H22N4O3S/c19-18(20)21-10-4-7-14(17(24)25)22-16(23)15-9-8-13(26-15)11-12-5-2-1-3-6-12/h1-3,5-6,8-9,14H,4,7,10-11H2,(H,22,23)(H,24,25)(H4,19,20,21)/t14-/m0/s1
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n/an/an/an/a<1.00E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs...


J Med Chem 63: 529-541 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50520311
PNG
(CHEMBL4521007)
Show SMILES CC(c1ccc(s1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C19H24N4O3S/c1-12(13-6-3-2-4-7-13)15-9-10-16(27-15)17(24)23-14(18(25)26)8-5-11-22-19(20)21/h2-4,6-7,9-10,12,14H,5,8,11H2,1H3,(H,23,24)(H,25,26)(H4,20,21,22)/t12?,14-/m0/s1
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n/an/an/an/a<1.00E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs...


J Med Chem 63: 529-541 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50520311
PNG
(CHEMBL4521007)
Show SMILES CC(c1ccc(s1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C19H24N4O3S/c1-12(13-6-3-2-4-7-13)15-9-10-16(27-15)17(24)23-14(18(25)26)8-5-11-22-19(20)21/h2-4,6-7,9-10,12,14H,5,8,11H2,1H3,(H,23,24)(H,25,26)(H4,20,21,22)/t12?,14-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs...


J Med Chem 63: 529-541 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50520300
PNG
(CHEMBL4439168)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1ccc(Cc2ccccc2)s1)C(O)=O |r|
Show InChI InChI=1S/C18H22N4O3S/c19-18(20)21-10-4-7-14(17(24)25)22-16(23)15-9-8-13(26-15)11-12-5-2-1-3-6-12/h1-3,5-6,8-9,14H,4,7,10-11H2,(H,22,23)(H,24,25)(H4,19,20,21)/t14-/m0/s1
PDB

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n/an/an/an/a>1.00E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs...


J Med Chem 63: 529-541 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X
More data for this
Ligand-Target Pair