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BDBM50359139 CHEMBL1922823

SMILES: NC(=O)C(NC1CCC(CC1)c1c[nH]c2ccccc12)C1CCN(CC1)C(=O)\C=C\c1cc(F)cc(F)c1

InChI Key: InChIKey=IVUXLLAISPCXRU-BJMVGYQFSA-N

Data: 5 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 5 hits for monomerid = 50359139   
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
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50359139
PNG
(CHEMBL1922823)
Show SMILES NC(=O)C(NC1CCC(CC1)c1c[nH]c2ccccc12)C1CCN(CC1)C(=O)\C=C\c1cc(F)cc(F)c1 |(46.45,-37.78,;47.78,-38.55,;49.12,-37.78,;47.78,-40.09,;46.44,-40.86,;46.44,-42.4,;45.1,-43.16,;45.1,-44.69,;46.43,-45.47,;47.76,-44.7,;47.77,-43.16,;46.42,-47.01,;45.18,-47.92,;45.66,-49.38,;47.19,-49.37,;48.22,-50.51,;49.72,-50.19,;50.2,-48.72,;49.16,-47.59,;47.67,-47.91,;49.11,-40.86,;49.09,-42.41,;50.42,-43.18,;51.76,-42.42,;51.76,-40.88,;50.43,-40.1,;53.09,-43.2,;53.07,-44.74,;54.42,-42.44,;55.75,-43.22,;57.09,-42.46,;57.09,-40.92,;58.42,-40.16,;58.43,-38.62,;59.76,-40.94,;59.75,-42.48,;61.08,-43.26,;58.41,-43.24,)|
Show InChI InChI=1S/C30H34F2N4O2/c31-22-15-19(16-23(32)17-22)5-10-28(37)36-13-11-21(12-14-36)29(30(33)38)35-24-8-6-20(7-9-24)26-18-34-27-4-2-1-3-25(26)27/h1-5,10,15-18,20-21,24,29,34-35H,6-9,11-14H2,(H2,33,38)/b10-5+
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n/an/a 12n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2


Bioorg Med Chem Lett 21: 7496-501 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.113
BindingDB Entry DOI: 10.7270/Q22J6C9M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50359139
PNG
(CHEMBL1922823)
Show SMILES NC(=O)C(NC1CCC(CC1)c1c[nH]c2ccccc12)C1CCN(CC1)C(=O)\C=C\c1cc(F)cc(F)c1 |(46.45,-37.78,;47.78,-38.55,;49.12,-37.78,;47.78,-40.09,;46.44,-40.86,;46.44,-42.4,;45.1,-43.16,;45.1,-44.69,;46.43,-45.47,;47.76,-44.7,;47.77,-43.16,;46.42,-47.01,;45.18,-47.92,;45.66,-49.38,;47.19,-49.37,;48.22,-50.51,;49.72,-50.19,;50.2,-48.72,;49.16,-47.59,;47.67,-47.91,;49.11,-40.86,;49.09,-42.41,;50.42,-43.18,;51.76,-42.42,;51.76,-40.88,;50.43,-40.1,;53.09,-43.2,;53.07,-44.74,;54.42,-42.44,;55.75,-43.22,;57.09,-42.46,;57.09,-40.92,;58.42,-40.16,;58.43,-38.62,;59.76,-40.94,;59.75,-42.48,;61.08,-43.26,;58.41,-43.24,)|
Show InChI InChI=1S/C30H34F2N4O2/c31-22-15-19(16-23(32)17-22)5-10-28(37)36-13-11-21(12-14-36)29(30(33)38)35-24-8-6-20(7-9-24)26-18-34-27-4-2-1-3-25(26)27/h1-5,10,15-18,20-21,24,29,34-35H,6-9,11-14H2,(H2,33,38)/b10-5+
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n/an/a 7n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2


Bioorg Med Chem Lett 21: 7496-501 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.113
BindingDB Entry DOI: 10.7270/Q22J6C9M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50359139
PNG
(CHEMBL1922823)
Show SMILES NC(=O)C(NC1CCC(CC1)c1c[nH]c2ccccc12)C1CCN(CC1)C(=O)\C=C\c1cc(F)cc(F)c1 |(46.45,-37.78,;47.78,-38.55,;49.12,-37.78,;47.78,-40.09,;46.44,-40.86,;46.44,-42.4,;45.1,-43.16,;45.1,-44.69,;46.43,-45.47,;47.76,-44.7,;47.77,-43.16,;46.42,-47.01,;45.18,-47.92,;45.66,-49.38,;47.19,-49.37,;48.22,-50.51,;49.72,-50.19,;50.2,-48.72,;49.16,-47.59,;47.67,-47.91,;49.11,-40.86,;49.09,-42.41,;50.42,-43.18,;51.76,-42.42,;51.76,-40.88,;50.43,-40.1,;53.09,-43.2,;53.07,-44.74,;54.42,-42.44,;55.75,-43.22,;57.09,-42.46,;57.09,-40.92,;58.42,-40.16,;58.43,-38.62,;59.76,-40.94,;59.75,-42.48,;61.08,-43.26,;58.41,-43.24,)|
Show InChI InChI=1S/C30H34F2N4O2/c31-22-15-19(16-23(32)17-22)5-10-28(37)36-13-11-21(12-14-36)29(30(33)38)35-24-8-6-20(7-9-24)26-18-34-27-4-2-1-3-25(26)27/h1-5,10,15-18,20-21,24,29,34-35H,6-9,11-14H2,(H2,33,38)/b10-5+
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n/an/a 4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 by chemotaxis functional assay


Bioorg Med Chem Lett 21: 7496-501 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.113
BindingDB Entry DOI: 10.7270/Q22J6C9M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50359139
PNG
(CHEMBL1922823)
Show SMILES NC(=O)C(NC1CCC(CC1)c1c[nH]c2ccccc12)C1CCN(CC1)C(=O)\C=C\c1cc(F)cc(F)c1 |(46.45,-37.78,;47.78,-38.55,;49.12,-37.78,;47.78,-40.09,;46.44,-40.86,;46.44,-42.4,;45.1,-43.16,;45.1,-44.69,;46.43,-45.47,;47.76,-44.7,;47.77,-43.16,;46.42,-47.01,;45.18,-47.92,;45.66,-49.38,;47.19,-49.37,;48.22,-50.51,;49.72,-50.19,;50.2,-48.72,;49.16,-47.59,;47.67,-47.91,;49.11,-40.86,;49.09,-42.41,;50.42,-43.18,;51.76,-42.42,;51.76,-40.88,;50.43,-40.1,;53.09,-43.2,;53.07,-44.74,;54.42,-42.44,;55.75,-43.22,;57.09,-42.46,;57.09,-40.92,;58.42,-40.16,;58.43,-38.62,;59.76,-40.94,;59.75,-42.48,;61.08,-43.26,;58.41,-43.24,)|
Show InChI InChI=1S/C30H34F2N4O2/c31-22-15-19(16-23(32)17-22)5-10-28(37)36-13-11-21(12-14-36)29(30(33)38)35-24-8-6-20(7-9-24)26-18-34-27-4-2-1-3-25(26)27/h1-5,10,15-18,20-21,24,29,34-35H,6-9,11-14H2,(H2,33,38)/b10-5+
PDB

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n/an/a 6n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 by calcium mobilization assay


Bioorg Med Chem Lett 21: 7496-501 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.113
BindingDB Entry DOI: 10.7270/Q22J6C9M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50359139
PNG
(CHEMBL1922823)
Show SMILES NC(=O)C(NC1CCC(CC1)c1c[nH]c2ccccc12)C1CCN(CC1)C(=O)\C=C\c1cc(F)cc(F)c1 |(46.45,-37.78,;47.78,-38.55,;49.12,-37.78,;47.78,-40.09,;46.44,-40.86,;46.44,-42.4,;45.1,-43.16,;45.1,-44.69,;46.43,-45.47,;47.76,-44.7,;47.77,-43.16,;46.42,-47.01,;45.18,-47.92,;45.66,-49.38,;47.19,-49.37,;48.22,-50.51,;49.72,-50.19,;50.2,-48.72,;49.16,-47.59,;47.67,-47.91,;49.11,-40.86,;49.09,-42.41,;50.42,-43.18,;51.76,-42.42,;51.76,-40.88,;50.43,-40.1,;53.09,-43.2,;53.07,-44.74,;54.42,-42.44,;55.75,-43.22,;57.09,-42.46,;57.09,-40.92,;58.42,-40.16,;58.43,-38.62,;59.76,-40.94,;59.75,-42.48,;61.08,-43.26,;58.41,-43.24,)|
Show InChI InChI=1S/C30H34F2N4O2/c31-22-15-19(16-23(32)17-22)5-10-28(37)36-13-11-21(12-14-36)29(30(33)38)35-24-8-6-20(7-9-24)26-18-34-27-4-2-1-3-25(26)27/h1-5,10,15-18,20-21,24,29,34-35H,6-9,11-14H2,(H2,33,38)/b10-5+
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 187n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2


Bioorg Med Chem Lett 21: 7496-501 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.113
BindingDB Entry DOI: 10.7270/Q22J6C9M
More data for this
Ligand-Target Pair