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BDBM50229377 (R)-N-(1-(3-(4-cyanophenyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)ethyl)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide::CHEMBL399285

SMILES: CCS(=O)(=O)CCN([C@H](C)c1nc2ccccn2c(=O)c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F

InChI Key: InChIKey=YDMJADKMSUKLRK-LJQANCHMSA-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 = 50229377   
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 (Human))
BDBM50229377
PNG
((R)-N-(1-(3-(4-cyanophenyl)-4-oxo-4H-pyrido[1,2-a]...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ccccn2c(=O)c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H26F4N4O4S/c1-3-43(41,42)15-14-37(26(39)17-21-9-12-24(31)23(16-21)30(32,33)34)19(2)28-27(22-10-7-20(18-35)8-11-22)29(40)38-13-5-4-6-25(38)36-28/h4-13,16,19H,3,14-15,17H2,1-2H3/t19-/m1/s1
UniProtKB/SwissProt

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n/an/a 41n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR3 assessed as ITAC-mediated migration of human PBMC in presence of 100% human plasma


Bioorg Med Chem Lett 18: 688-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.060
BindingDB Entry DOI: 10.7270/Q2WQ03HW
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50229377
PNG
((R)-N-(1-(3-(4-cyanophenyl)-4-oxo-4H-pyrido[1,2-a]...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ccccn2c(=O)c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H26F4N4O4S/c1-3-43(41,42)15-14-37(26(39)17-21-9-12-24(31)23(16-21)30(32,33)34)19(2)28-27(22-10-7-20(18-35)8-11-22)29(40)38-13-5-4-6-25(38)36-28/h4-13,16,19H,3,14-15,17H2,1-2H3/t19-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA


Bioorg Med Chem Lett 18: 688-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.060
BindingDB Entry DOI: 10.7270/Q2WQ03HW
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50229377
PNG
((R)-N-(1-(3-(4-cyanophenyl)-4-oxo-4H-pyrido[1,2-a]...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ccccn2c(=O)c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H26F4N4O4S/c1-3-43(41,42)15-14-37(26(39)17-21-9-12-24(31)23(16-21)30(32,33)34)19(2)28-27(22-10-7-20(18-35)8-11-22)29(40)38-13-5-4-6-25(38)36-28/h4-13,16,19H,3,14-15,17H2,1-2H3/t19-/m1/s1
UniProtKB/SwissProt

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CHEMBL
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PC sid
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP-10 from CXCR3


Bioorg Med Chem Lett 22: 357-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.120
BindingDB Entry DOI: 10.7270/Q2S75GS5
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50229377
PNG
((R)-N-(1-(3-(4-cyanophenyl)-4-oxo-4H-pyrido[1,2-a]...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ccccn2c(=O)c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H26F4N4O4S/c1-3-43(41,42)15-14-37(26(39)17-21-9-12-24(31)23(16-21)30(32,33)34)19(2)28-27(22-10-7-20(18-35)8-11-22)29(40)38-13-5-4-6-25(38)36-28/h4-13,16,19H,3,14-15,17H2,1-2H3/t19-/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum


Bioorg Med Chem Lett 22: 357-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.120
BindingDB Entry DOI: 10.7270/Q2S75GS5
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50229377
PNG
((R)-N-(1-(3-(4-cyanophenyl)-4-oxo-4H-pyrido[1,2-a]...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ccccn2c(=O)c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H26F4N4O4S/c1-3-43(41,42)15-14-37(26(39)17-21-9-12-24(31)23(16-21)30(32,33)34)19(2)28-27(22-10-7-20(18-35)8-11-22)29(40)38-13-5-4-6-25(38)36-28/h4-13,16,19H,3,14-15,17H2,1-2H3/t19-/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma


Bioorg Med Chem Lett 18: 688-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.060
BindingDB Entry DOI: 10.7270/Q2WQ03HW
More data for this
Ligand-Target Pair