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BDBM50028776 CHEMBL3342682

SMILES: NC(=N)NCCC[C@H](NC(=O)c1nnc(o1)C(c1ccccc1)c1ccccc1)C(O)=O

InChI Key: InChIKey=XVLXSGJIEVEISG-XISACWJONA-N

Data: 4 IC50

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 4 hits for monomerid = 50028776   
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
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028776
PNG
(CHEMBL3342682)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1nnc(o1)C(c1ccccc1)c1ccccc1)C(O)=O
Show InChI InChI=1/C22H24N6O4/c23-22(24)25-13-7-12-16(21(30)31)26-18(29)20-28-27-19(32-20)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,26,29)(H,30,31)(H4,23,24,25)/t16-/s2
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UniProtKB/SwissProt

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CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028776
PNG
(CHEMBL3342682)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1nnc(o1)C(c1ccccc1)c1ccccc1)C(O)=O
Show InChI InChI=1/C22H24N6O4/c23-22(24)25-13-7-12-16(21(30)31)26-18(29)20-28-27-19(32-20)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,26,29)(H,30,31)(H4,23,24,25)/t16-/s2
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UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 967n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028776
PNG
(CHEMBL3342682)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1nnc(o1)C(c1ccccc1)c1ccccc1)C(O)=O
Show InChI InChI=1/C22H24N6O4/c23-22(24)25-13-7-12-16(21(30)31)26-18(29)20-28-27-19(32-20)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,26,29)(H,30,31)(H4,23,24,25)/t16-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028776
PNG
(CHEMBL3342682)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1nnc(o1)C(c1ccccc1)c1ccccc1)C(O)=O
Show InChI InChI=1/C22H24N6O4/c23-22(24)25-13-7-12-16(21(30)31)26-18(29)20-28-27-19(32-20)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,26,29)(H,30,31)(H4,23,24,25)/t16-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair