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BDBM50363943 CHEMBL1951768

SMILES: O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccccn1

InChI Key: InChIKey=DEVTYEWCSUXPPX-YOSAUDMPSA-N

Data: 3 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 3 hits for monomerid = 50363943   
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))
BDBM50363943
PNG
(CHEMBL1951768)
Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccccn1 |r,wU:4.7,wD:10.13,1.0,(-5.87,-4.88,;-5.09,-6.22,;-4.29,-7.54,;-2.75,-7.5,;-2.01,-6.16,;-2.81,-4.84,;-4.35,-4.87,;-.47,-6.13,;.45,-7.35,;1.91,-6.85,;1.88,-5.31,;.41,-4.86,;3.2,-4.52,;4.55,-5.27,;4.57,-6.81,;5.87,-4.49,;7.21,-5.24,;8.54,-4.45,;8.52,-2.91,;9.88,-5.21,;9.89,-6.75,;11.23,-7.5,;12.56,-6.71,;12.53,-5.16,;11.19,-4.42,;13.86,-4.37,;15.2,-5.12,;13.83,-2.83,;15.18,-3.59,;-6.63,-6.26,;-7.43,-4.94,;-8.97,-4.97,;-9.72,-6.33,;-8.92,-7.64,;-7.38,-7.62,)|
Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)18-5-3-4-17(14-18)23(34)30-15-22(33)31-19-9-13-32(16-19)20-7-10-24(35,11-8-20)21-6-1-2-12-29-21/h1-6,12,14,19-20,35H,7-11,13,15-16H2,(H,30,34)(H,31,33)/t19-,20-,24-/m1/s1
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Article
PubMed
n/an/a 3.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter


ACS Med Chem Lett 2: 450-454 (2011)


Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50363943
PNG
(CHEMBL1951768)
Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccccn1 |r,wU:4.7,wD:10.13,1.0,(-5.87,-4.88,;-5.09,-6.22,;-4.29,-7.54,;-2.75,-7.5,;-2.01,-6.16,;-2.81,-4.84,;-4.35,-4.87,;-.47,-6.13,;.45,-7.35,;1.91,-6.85,;1.88,-5.31,;.41,-4.86,;3.2,-4.52,;4.55,-5.27,;4.57,-6.81,;5.87,-4.49,;7.21,-5.24,;8.54,-4.45,;8.52,-2.91,;9.88,-5.21,;9.89,-6.75,;11.23,-7.5,;12.56,-6.71,;12.53,-5.16,;11.19,-4.42,;13.86,-4.37,;15.2,-5.12,;13.83,-2.83,;15.18,-3.59,;-6.63,-6.26,;-7.43,-4.94,;-8.97,-4.97,;-9.72,-6.33,;-8.92,-7.64,;-7.38,-7.62,)|
Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)18-5-3-4-17(14-18)23(34)30-15-22(33)31-19-9-13-32(16-19)20-7-10-24(35,11-8-20)21-6-1-2-12-29-21/h1-6,12,14,19-20,35H,7-11,13,15-16H2,(H,30,34)(H,31,33)/t19-,20-,24-/m1/s1
PDB
MMDB

Reactome pathway
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Article
PubMed
n/an/a>30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of dofetidine from human Erg


ACS Med Chem Lett 2: 450-454 (2011)


Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50363943
PNG
(CHEMBL1951768)
Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccccn1 |r,wU:4.7,wD:10.13,1.0,(-5.87,-4.88,;-5.09,-6.22,;-4.29,-7.54,;-2.75,-7.5,;-2.01,-6.16,;-2.81,-4.84,;-4.35,-4.87,;-.47,-6.13,;.45,-7.35,;1.91,-6.85,;1.88,-5.31,;.41,-4.86,;3.2,-4.52,;4.55,-5.27,;4.57,-6.81,;5.87,-4.49,;7.21,-5.24,;8.54,-4.45,;8.52,-2.91,;9.88,-5.21,;9.89,-6.75,;11.23,-7.5,;12.56,-6.71,;12.53,-5.16,;11.19,-4.42,;13.86,-4.37,;15.2,-5.12,;13.83,-2.83,;15.18,-3.59,;-6.63,-6.26,;-7.43,-4.94,;-8.97,-4.97,;-9.72,-6.33,;-8.92,-7.64,;-7.38,-7.62,)|
Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)18-5-3-4-17(14-18)23(34)30-15-22(33)31-19-9-13-32(16-19)20-7-10-24(35,11-8-20)21-6-1-2-12-29-21/h1-6,12,14,19-20,35H,7-11,13,15-16H2,(H,30,34)(H,31,33)/t19-,20-,24-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins


ACS Med Chem Lett 2: 450-454 (2011)


Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116
More data for this
Ligand-Target Pair