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BDBM50337251 (S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide::CHEMBL1681882

SMILES: CCNC(=O)c1cnc(N2CCN([C@@H](CC)C2)C2CCN(Cc3ccc(Cl)cc3F)CC2)c(Cl)c1

InChI Key: InChIKey=LXEUJQNDOXTGHH-NRFANRHFSA-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 = 50337251   
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
chemokine (C-X-C motif) receptor 3


(Homo sapiens)
BDBM50337251
PNG
((S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)pipe...)
Show SMILES CCNC(=O)c1cnc(N2CCN([C@@H](CC)C2)C2CCN(Cc3ccc(Cl)cc3F)CC2)c(Cl)c1
Show InChI InChI=1S/C26H34Cl2FN5O/c1-3-21-17-33(25-23(28)13-19(15-31-25)26(35)30-4-2)11-12-34(21)22-7-9-32(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22H,3-4,7-12,16-17H2,1-2H3,(H,30,35)/t21-/m0/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3


Bioorg Med Chem Lett 21: 1527-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.114
BindingDB Entry DOI: 10.7270/Q2CZ37FJ
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens)
BDBM50337251
PNG
((S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)pipe...)
Show SMILES CCNC(=O)c1cnc(N2CCN([C@@H](CC)C2)C2CCN(Cc3ccc(Cl)cc3F)CC2)c(Cl)c1
Show InChI InChI=1S/C26H34Cl2FN5O/c1-3-21-17-33(25-23(28)13-19(15-31-25)26(35)30-4-2)11-12-34(21)22-7-9-32(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22H,3-4,7-12,16-17H2,1-2H3,(H,30,35)/t21-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor


Bioorg Med Chem Lett 24: 1085-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.009
BindingDB Entry DOI: 10.7270/Q2BZ67JQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50337251
PNG
((S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)pipe...)
Show SMILES CCNC(=O)c1cnc(N2CCN([C@@H](CC)C2)C2CCN(Cc3ccc(Cl)cc3F)CC2)c(Cl)c1
Show InChI InChI=1S/C26H34Cl2FN5O/c1-3-21-17-33(25-23(28)13-19(15-31-25)26(35)30-4-2)11-12-34(21)22-7-9-32(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22H,3-4,7-12,16-17H2,1-2H3,(H,30,35)/t21-/m0/s1
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KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at rat CXCR3


Bioorg Med Chem Lett 21: 1527-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.114
BindingDB Entry DOI: 10.7270/Q2CZ37FJ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50337251
PNG
((S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)pipe...)
Show SMILES CCNC(=O)c1cnc(N2CCN([C@@H](CC)C2)C2CCN(Cc3ccc(Cl)cc3F)CC2)c(Cl)c1
Show InChI InChI=1S/C26H34Cl2FN5O/c1-3-21-17-33(25-23(28)13-19(15-31-25)26(35)30-4-2)11-12-34(21)22-7-9-32(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22H,3-4,7-12,16-17H2,1-2H3,(H,30,35)/t21-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 21: 1527-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.114
BindingDB Entry DOI: 10.7270/Q2CZ37FJ
More data for this
Ligand-Target Pair