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BDBM50381177 CHEMBL2018386

SMILES: CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(ccc1NC(=O)NCC)C(F)(F)F

InChI Key: InChIKey=WMOYUNWNZFLZJG-ZEQRLZLVSA-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 = 50381177   
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))
BDBM50381177
PNG
(CHEMBL2018386)
Show SMILES CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(ccc1NC(=O)NCC)C(F)(F)F |r|
Show InChI InChI=1S/C28H38F3N5O4/c1-5-7-24(37)23(15-32-14-19-9-8-17(3)12-18(19)4)35-25(38)16-34-26(39)21-13-20(28(29,30)31)10-11-22(21)36-27(40)33-6-2/h8-13,23-24,32,37H,5-7,14-16H2,1-4H3,(H,34,39)(H,35,38)(H2,33,36,40)/t23-,24-/m0/s1
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PubMed
n/an/a 3.60n/an/an/an/an/an/a



National Heart and Lung Institute

Curated by ChEMBL


Assay Description
Binding affinity to CCR2


J Med Chem 55: 9363-92 (2012)


Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50381177
PNG
(CHEMBL2018386)
Show SMILES CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(ccc1NC(=O)NCC)C(F)(F)F |r|
Show InChI InChI=1S/C28H38F3N5O4/c1-5-7-24(37)23(15-32-14-19-9-8-17(3)12-18(19)4)35-25(38)16-34-26(39)21-13-20(28(29,30)31)10-11-22(21)36-27(40)33-6-2/h8-13,23-24,32,37H,5-7,14-16H2,1-4H3,(H,34,39)(H,35,38)(H2,33,36,40)/t23-,24-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 22: 3311-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.007
BindingDB Entry DOI: 10.7270/Q2PN96MB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50381177
PNG
(CHEMBL2018386)
Show SMILES CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(ccc1NC(=O)NCC)C(F)(F)F |r|
Show InChI InChI=1S/C28H38F3N5O4/c1-5-7-24(37)23(15-32-14-19-9-8-17(3)12-18(19)4)35-25(38)16-34-26(39)21-13-20(28(29,30)31)10-11-22(21)36-27(40)33-6-2/h8-13,23-24,32,37H,5-7,14-16H2,1-4H3,(H,34,39)(H,35,38)(H2,33,36,40)/t23-,24-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125-I]MCP1 from CCR2 on human PBMC


Bioorg Med Chem Lett 22: 3311-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.007
BindingDB Entry DOI: 10.7270/Q2PN96MB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Mus musculus)
BDBM50381177
PNG
(CHEMBL2018386)
Show SMILES CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(ccc1NC(=O)NCC)C(F)(F)F |r|
Show InChI InChI=1S/C28H38F3N5O4/c1-5-7-24(37)23(15-32-14-19-9-8-17(3)12-18(19)4)35-25(38)16-34-26(39)21-13-20(28(29,30)31)10-11-22(21)36-27(40)33-6-2/h8-13,23-24,32,37H,5-7,14-16H2,1-4H3,(H,34,39)(H,35,38)(H2,33,36,40)/t23-,24-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to mouse CCR5


Bioorg Med Chem Lett 22: 3311-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.007
BindingDB Entry DOI: 10.7270/Q2PN96MB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Mus musculus)
BDBM50381177
PNG
(CHEMBL2018386)
Show SMILES CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(ccc1NC(=O)NCC)C(F)(F)F |r|
Show InChI InChI=1S/C28H38F3N5O4/c1-5-7-24(37)23(15-32-14-19-9-8-17(3)12-18(19)4)35-25(38)16-34-26(39)21-13-20(28(29,30)31)10-11-22(21)36-27(40)33-6-2/h8-13,23-24,32,37H,5-7,14-16H2,1-4H3,(H,34,39)(H,35,38)(H2,33,36,40)/t23-,24-/m0/s1
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UniChem

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Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 in mouse monocytes assessed as inhibition of MCP1-induced chemotaxis


Bioorg Med Chem Lett 22: 3311-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.007
BindingDB Entry DOI: 10.7270/Q2PN96MB
More data for this
Ligand-Target Pair