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Compile Data Set for Download or QSAR

Found 656 hits with Last Name = 'dong' and Initial = 'g'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
Show InChI InChI=1S/C18H18N2O5/c21-16-10-14(20-8-9-24-12-17(20)22)6-7-15(16)19-18(23)25-11-13-4-2-1-3-5-13/h1-7,10,21H,8-9,11-12H2,(H,19,23)
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0.470n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The activity of the compound to be tested against prothrombinase was determined by the production of thrombin. In summary, 12.5 μL human factor ...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O
Show InChI InChI=1S/C21H16ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h1-9,14,16H,10-11H2,(H,23,27)/t14-,16-/m0/s1
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0.900n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The activity of the compound to be tested against prothrombinase was determined by the production of thrombin. In summary, 12.5 μL human factor ...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
Show InChI InChI=1S/C18H18N2O5/c21-16-10-14(20-8-9-24-12-17(20)22)6-7-15(16)19-18(23)25-11-13-4-2-1-3-5-13/h1-7,10,21H,8-9,11-12H2,(H,19,23)
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1.01n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in human was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O
Show InChI InChI=1S/C21H16ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h1-9,14,16H,10-11H2,(H,23,27)/t14-,16-/m0/s1
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1.92n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in human was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCCC1=O
Show InChI InChI=1S/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/m0/s1
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1.93n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in human was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329367
PNG
(2-(3-cyanobenzamido)-N-isopropyl-3-(3-methoxypropy...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2ccc(nc12)C(=O)N(C)C(C)C
Show InChI InChI=1S/C23H26N6O3/c1-15(2)28(3)22(31)19-10-9-18-20(25-19)29(11-6-12-32-4)23(26-18)27-21(30)17-8-5-7-16(13-17)14-24/h5,7-10,13,15H,6,11-12H2,1-4H3,(H,26,27,30)
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2.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
Show InChI InChI=1S/C18H18N2O5/c21-16-10-14(20-8-9-24-12-17(20)22)6-7-15(16)19-18(23)25-11-13-4-2-1-3-5-13/h1-7,10,21H,8-9,11-12H2,(H,19,23)
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2.87n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in rats was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 ...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329364
PNG
(2-(3-cyanobenzamido)-N,N-diethyl-1-(3-methoxypropy...)
Show SMILES CCN(CC)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2c1
Show InChI InChI=1S/C24H27N5O3/c1-4-28(5-2)23(31)19-10-11-20-21(15-19)29(12-7-13-32-3)24(26-20)27-22(30)18-9-6-8-17(14-18)16-25/h6,8-11,14-15H,4-5,7,12-13H2,1-3H3,(H,26,27,30)
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3.10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O
Show InChI InChI=1S/C21H16ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h1-9,14,16H,10-11H2,(H,23,27)/t14-,16-/m0/s1
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3.17n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in rats was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 ...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM294041
PNG
(US10106557, Compound 7)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCNC1=O
Show InChI InChI=1S/C20H19ClN4O5S/c21-17-5-4-16(31-17)18(26)23-9-15-13-10-29-14-8-11(24-7-1-6-22-19(24)27)2-3-12(14)25(13)20(28)30-15/h2-5,8,13,15H,1,6-7,9-10H2,(H,22,27)(H,23,26)/t13-,15-/m0/s1
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4.13n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in human was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCCC1=O
Show InChI InChI=1S/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/m0/s1
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4.22n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The activity of the compound to be tested against prothrombinase was determined by the production of thrombin. In summary, 12.5 μL human factor ...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329367
PNG
(2-(3-cyanobenzamido)-N-isopropyl-3-(3-methoxypropy...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2ccc(nc12)C(=O)N(C)C(C)C
Show InChI InChI=1S/C23H26N6O3/c1-15(2)28(3)22(31)19-10-9-18-20(25-19)29(11-6-12-32-4)23(26-18)27-21(30)17-8-5-7-16(13-17)14-24/h5,7-10,13,15H,6,11-12H2,1-4H3,(H,26,27,30)
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4.30n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294041
PNG
(US10106557, Compound 7)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCNC1=O
Show InChI InChI=1S/C20H19ClN4O5S/c21-17-5-4-16(31-17)18(26)23-9-15-13-10-29-14-8-11(24-7-1-6-22-19(24)27)2-3-12(14)25(13)20(28)30-15/h2-5,8,13,15H,1,6-7,9-10H2,(H,22,27)(H,23,26)/t13-,15-/m0/s1
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4.41n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The activity of the compound to be tested against prothrombinase was determined by the production of thrombin. In summary, 12.5 μL human factor ...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCCC1=O
Show InChI InChI=1S/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/m0/s1
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4.45n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in rats was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 ...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50300121
PNG
((2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-N-((...)
Show SMILES CC(C)(C)C[C@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]11C(=O)Nc2cc(Cl)c(F)cc12)C(=O)NCC[C@H](O)CO
Show InChI InChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-21-27(17-10-19(30)18(29)11-20(17)32-25(27)37)22(14-5-4-6-15(28)9-14)23(33-21)24(36)31-8-7-16(35)13-34/h4-6,9-11,16,21-23,33-35H,7-8,12-13H2,1-3H3,(H,31,36)(H,32,37)/t16-,21+,22-,23+,27-/m0/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to MDM2


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329348
PNG
((R)-3-cyano-N-(3-(3-methoxypropyl)-6-(2-methylpipe...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCC[C@H]1C
Show InChI InChI=1S/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/m1/s1
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6.40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329348
PNG
((R)-3-cyano-N-(3-(3-methoxypropyl)-6-(2-methylpipe...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCC[C@H]1C
Show InChI InChI=1S/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/m1/s1
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7.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329342
PNG
(3-cyano-N-(3-(3-methoxypropyl)-6-(piperidine-1-car...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C24H26N6O3/c1-33-12-6-11-30-21-20(14-19(16-26-21)23(32)29-9-3-2-4-10-29)27-24(30)28-22(31)18-8-5-7-17(13-18)15-25/h5,7-8,13-14,16H,2-4,6,9-12H2,1H3,(H,27,28,31)
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9.60n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM294043
PNG
(US10106557, Compound 30)
Show SMILES COC[C@H]1CCCN1c1ccc2N3[C@@H](COc2c1)[C@H](CNC(=O)c1ccc(Cl)s1)OC3=O
Show InChI InChI=1S/C22H24ClN3O5S/c1-29-11-14-3-2-8-25(14)13-4-5-15-17(9-13)30-12-16-18(31-22(28)26(15)16)10-24-21(27)19-6-7-20(23)32-19/h4-7,9,14,16,18H,2-3,8,10-12H2,1H3,(H,24,27)/t14-,16+,18+/m1/s1
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9.71n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in human was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329349
PNG
((S)-3-cyano-N-(3-(3-methoxypropyl)-6-(2-methylpipe...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCC[C@@H]1C
Show InChI InChI=1S/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/m0/s1
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11n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329366
PNG
(2-(3-cyanobenzamido)-N-ethyl-3-(3-methoxypropyl)-N...)
Show SMILES CCN(C)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2n1
Show InChI InChI=1S/C22H24N6O3/c1-4-27(2)21(30)18-10-9-17-19(24-18)28(11-6-12-31-3)22(25-17)26-20(29)16-8-5-7-15(13-16)14-23/h5,7-10,13H,4,6,11-12H2,1-3H3,(H,25,26,29)
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12n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329347
PNG
(2-(3-cyanobenzamido)-N-isopropyl-3-(3-methoxypropy...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N(C)C(C)C
Show InChI InChI=1S/C23H26N6O3/c1-15(2)28(3)22(31)18-12-19-20(25-14-18)29(9-6-10-32-4)23(26-19)27-21(30)17-8-5-7-16(11-17)13-24/h5,7-8,11-12,14-15H,6,9-10H2,1-4H3,(H,26,27,30)
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12n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329347
PNG
(2-(3-cyanobenzamido)-N-isopropyl-3-(3-methoxypropy...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N(C)C(C)C
Show InChI InChI=1S/C23H26N6O3/c1-15(2)28(3)22(31)18-12-19-20(25-14-18)29(9-6-10-32-4)23(26-19)27-21(30)17-8-5-7-16(11-17)13-24/h5,7-8,11-12,14-15H,6,9-10H2,1-4H3,(H,26,27,30)
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13n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329349
PNG
((S)-3-cyano-N-(3-(3-methoxypropyl)-6-(2-methylpipe...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCC[C@@H]1C
Show InChI InChI=1S/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/m0/s1
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14n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329346
PNG
(2-(3-cyanobenzamido)-N,N-diethyl-3-(3-methoxypropy...)
Show SMILES CCN(CC)C(=O)c1cnc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C23H26N6O3/c1-4-28(5-2)22(31)18-13-19-20(25-15-18)29(10-7-11-32-3)23(26-19)27-21(30)17-9-6-8-16(12-17)14-24/h6,8-9,12-13,15H,4-5,7,10-11H2,1-3H3,(H,26,27,30)
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16n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301329
PNG
(5-chloro-6-(4-((2S)-1-(4-chlorobenzyl)-2-methylpip...)
Show SMILES C[C@H]1CC(CCN1Cc1ccc(Cl)cc1)N1CCN(CC1)c1ncc(cc1Cl)C(=O)NCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H33Cl4N5O/c1-20-14-25(8-9-39(20)19-21-2-5-24(31)6-3-21)37-10-12-38(13-11-37)29-28(34)16-23(18-35-29)30(40)36-17-22-4-7-26(32)27(33)15-22/h2-7,15-16,18,20,25H,8-14,17,19H2,1H3,(H,36,40)/t20-,25?/m0/s1
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16n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329364
PNG
(2-(3-cyanobenzamido)-N,N-diethyl-1-(3-methoxypropy...)
Show SMILES CCN(CC)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2c1
Show InChI InChI=1S/C24H27N5O3/c1-4-28(5-2)23(31)19-10-11-20-21(15-19)29(12-7-13-32-3)24(26-20)27-22(30)18-9-6-8-17(14-18)16-25/h6,8-11,14-15H,4-5,7,12-13H2,1-3H3,(H,26,27,30)
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16n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM294043
PNG
(US10106557, Compound 30)
Show SMILES COC[C@H]1CCCN1c1ccc2N3[C@@H](COc2c1)[C@H](CNC(=O)c1ccc(Cl)s1)OC3=O
Show InChI InChI=1S/C22H24ClN3O5S/c1-29-11-14-3-2-8-25(14)13-4-5-15-17(9-13)30-12-16-18(31-22(28)26(15)16)10-24-21(27)19-6-7-20(23)32-19/h4-7,9,14,16,18H,2-3,8,10-12H2,1H3,(H,24,27)/t14-,16+,18+/m1/s1
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US Patent
16.2n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The activity of the compound to be tested against prothrombinase was determined by the production of thrombin. In summary, 12.5 μL human factor ...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM294041
PNG
(US10106557, Compound 7)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCNC1=O
Show InChI InChI=1S/C20H19ClN4O5S/c21-17-5-4-16(31-17)18(26)23-9-15-13-10-29-14-8-11(24-7-1-6-22-19(24)27)2-3-12(14)25(13)20(28)30-15/h2-5,8,13,15H,1,6-7,9-10H2,(H,22,27)(H,23,26)/t13-,15-/m0/s1
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16.5n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in rats was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 ...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329365
PNG
(3-cyano-N-(1-(3-methoxypropyl)-6-(piperidine-1-car...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2ccc(cc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C25H27N5O3/c1-33-14-6-13-30-22-16-20(24(32)29-11-3-2-4-12-29)9-10-21(22)27-25(30)28-23(31)19-8-5-7-18(15-19)17-26/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,27,28,31)
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17n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))
BDBM294043
PNG
(US10106557, Compound 30)
Show SMILES COC[C@H]1CCCN1c1ccc2N3[C@@H](COc2c1)[C@H](CNC(=O)c1ccc(Cl)s1)OC3=O
Show InChI InChI=1S/C22H24ClN3O5S/c1-29-11-14-3-2-8-25(14)13-4-5-15-17(9-13)30-12-16-18(31-22(28)26(15)16)10-24-21(27)19-6-7-20(23)32-19/h4-7,9,14,16,18H,2-3,8,10-12H2,1H3,(H,24,27)/t14-,16+,18+/m1/s1
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US Patent
21.5n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in rats was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 ...


US Patent US10106557 (2018)

More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329366
PNG
(2-(3-cyanobenzamido)-N-ethyl-3-(3-methoxypropyl)-N...)
Show SMILES CCN(C)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2n1
Show InChI InChI=1S/C22H24N6O3/c1-4-27(2)21(30)18-10-9-17-19(24-18)28(11-6-12-31-3)22(25-17)26-20(29)16-8-5-7-15(13-16)14-23/h5,7-10,13H,4,6,11-12H2,1-3H3,(H,25,26,29)
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23n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329345
PNG
(2-(3-cyanobenzamido)-N-ethyl-3-(3-methoxypropyl)-N...)
Show SMILES CCN(C)C(=O)c1cnc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C22H24N6O3/c1-4-27(2)21(30)17-12-18-19(24-14-17)28(9-6-10-31-3)22(25-18)26-20(29)16-8-5-7-15(11-16)13-23/h5,7-8,11-12,14H,4,6,9-10H2,1-3H3,(H,25,26,29)
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24n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329345
PNG
(2-(3-cyanobenzamido)-N-ethyl-3-(3-methoxypropyl)-N...)
Show SMILES CCN(C)C(=O)c1cnc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C22H24N6O3/c1-4-27(2)21(30)17-12-18-19(24-14-17)28(9-6-10-31-3)22(25-18)26-20(29)16-8-5-7-15(11-16)13-23/h5,7-8,11-12,14H,4,6,9-10H2,1-3H3,(H,25,26,29)
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25n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301330
PNG
(5-chloro-6-(4-((2S)-1-(4-chlorobenzyl)-2-methylpip...)
Show SMILES CNC(=O)c1cnc(N2CCN(CC2)C2CCN(Cc3ccc(Cl)cc3)[C@@H](C)C2)c(Cl)c1
Show InChI InChI=1S/C24H31Cl2N5O/c1-17-13-21(7-8-31(17)16-18-3-5-20(25)6-4-18)29-9-11-30(12-10-29)23-22(26)14-19(15-28-23)24(32)27-2/h3-6,14-15,17,21H,7-13,16H2,1-2H3,(H,27,32)/t17-,21?/m0/s1
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32n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329359
PNG
(3-cyano-N-(6-(piperidine-1-carbonyl)-3-(pyridin-4-...)
Show SMILES O=C(Nc1nc2cc(cnc2n1Cc1ccncc1)C(=O)N1CCCCC1)c1cccc(c1)C#N
Show InChI InChI=1S/C26H23N7O2/c27-15-19-5-4-6-20(13-19)24(34)31-26-30-22-14-21(25(35)32-11-2-1-3-12-32)16-29-23(22)33(26)17-18-7-9-28-10-8-18/h4-10,13-14,16H,1-3,11-12,17H2,(H,30,31,34)
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35n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301351
PNG
(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)pi...)
Show SMILES Clc1ccc(CN2CCC(CC2)N2CCN(CC2)c2ncc(cc2Cl)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C29H31Cl4N5O/c30-23-4-1-20(2-5-23)19-36-9-7-24(8-10-36)37-11-13-38(14-12-37)28-27(33)16-22(18-34-28)29(39)35-17-21-3-6-25(31)26(32)15-21/h1-6,15-16,18,24H,7-14,17,19H2,(H,35,39)
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35n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329354
PNG
(CHEMBL1271120 | N-(3-(2-acetamidoethyl)-6-(piperid...)
Show SMILES CC(=O)NCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C24H25N7O3/c1-16(32)26-8-11-31-21-20(13-19(15-27-21)23(34)30-9-3-2-4-10-30)28-24(31)29-22(33)18-7-5-6-17(12-18)14-25/h5-7,12-13,15H,2-4,8-11H2,1H3,(H,26,32)(H,28,29,33)
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37n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329340
PNG
(CHEMBL1270414 | N-butyl-2-(3-cyanobenzamido)-3-(3-...)
Show SMILES CCCCNC(=O)c1cnc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C23H26N6O3/c1-3-4-9-25-21(30)18-13-19-20(26-15-18)29(10-6-11-32-2)23(27-19)28-22(31)17-8-5-7-16(12-17)14-24/h5,7-8,12-13,15H,3-4,6,9-11H2,1-2H3,(H,25,30)(H,27,28,31)
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40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329331
PNG
(2-(3-cyanobenzamido)-N-(3-methoxybenzyl)-1-(3-meth...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(ccc12)C(=O)NCc1cccc(OC)c1
Show InChI InChI=1S/C28H27N5O4/c1-36-13-5-12-33-25-11-10-22(26(34)30-18-20-7-4-9-23(15-20)37-2)16-24(25)31-28(33)32-27(35)21-8-3-6-19(14-21)17-29/h3-4,6-11,14-16H,5,12-13,18H2,1-2H3,(H,30,34)(H,31,32,35)
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46n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329341
PNG
(3-cyano-N-(1-(3-methoxypropyl)-5-(piperidine-1-car...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(ccc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C25H27N5O3/c1-33-14-6-13-30-22-10-9-20(24(32)29-11-3-2-4-12-29)16-21(22)27-25(30)28-23(31)19-8-5-7-18(15-19)17-26/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,27,28,31)
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48n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329339
PNG
(CHEMBL1270316 | N-butyl-2-(3-cyanobenzamido)-1-(3-...)
Show SMILES CCCCNC(=O)c1ccc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C24H27N5O3/c1-3-4-11-26-22(30)19-9-10-21-20(15-19)27-24(29(21)12-6-13-32-2)28-23(31)18-8-5-7-17(14-18)16-25/h5,7-10,14-15H,3-4,6,11-13H2,1-2H3,(H,26,30)(H,27,28,31)
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48n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50329352
PNG
(3-cyano-N-(3-(3-hydroxypropyl)-6-(piperidine-1-car...)
Show SMILES OCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C23H24N6O3/c24-14-16-6-4-7-17(12-16)21(31)27-23-26-19-13-18(22(32)28-8-2-1-3-9-28)15-25-20(19)29(23)10-5-11-30/h4,6-7,12-13,15,30H,1-3,5,8-11H2,(H,26,27,31)
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51n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329346
PNG
(2-(3-cyanobenzamido)-N,N-diethyl-3-(3-methoxypropy...)
Show SMILES CCN(CC)C(=O)c1cnc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C23H26N6O3/c1-4-28(5-2)22(31)18-13-19-20(25-15-18)29(10-7-11-32-3)23(26-19)27-21(30)17-9-6-8-16(12-17)14-24/h6,8-9,12-13,15H,4-5,7,10-11H2,1-3H3,(H,26,27,30)
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59n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301340
PNG
(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)pi...)
Show SMILES Clc1ccc(CN2CCC(CC2)N2CCN(CC2)c2ncc(cc2Cl)C(=O)NCCOc2ccccc2)cc1
Show InChI InChI=1S/C30H35Cl2N5O2/c31-25-8-6-23(7-9-25)22-35-13-10-26(11-14-35)36-15-17-37(18-16-36)29-28(32)20-24(21-34-29)30(38)33-12-19-39-27-4-2-1-3-5-27/h1-9,20-21,26H,10-19,22H2,(H,33,38)
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70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329365
PNG
(3-cyano-N-(1-(3-methoxypropyl)-6-(piperidine-1-car...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2ccc(cc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C25H27N5O3/c1-33-14-6-13-30-22-16-20(24(32)29-11-3-2-4-12-29)9-10-21(22)27-25(30)28-23(31)19-8-5-7-18(15-19)17-26/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,27,28,31)
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85n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301341
PNG
(6-(4-(1-(4-bromobenzyl)piperidin-4-yl)piperazin-1-...)
Show SMILES Clc1cc(cnc1N1CCN(CC1)C1CCN(Cc2ccc(Br)cc2)CC1)C(=O)NCCOc1ccccc1
Show InChI InChI=1S/C30H35BrClN5O2/c31-25-8-6-23(7-9-25)22-35-13-10-26(11-14-35)36-15-17-37(18-16-36)29-28(32)20-24(21-34-29)30(38)33-12-19-39-27-4-2-1-3-5-27/h1-9,20-21,26H,10-19,22H2,(H,33,38)
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85n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301328
PNG
((R)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-y...)
Show SMILES C[C@@H]1CN(CCN1C1CCN(Cc2ccc(Cl)cc2)CC1)c1ncc(cc1Cl)C(=O)NCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H33Cl4N5O/c1-20-18-38(12-13-39(20)25-8-10-37(11-9-25)19-21-2-5-24(31)6-3-21)29-28(34)15-23(17-35-29)30(40)36-16-22-4-7-26(32)27(33)14-22/h2-7,14-15,17,20,25H,8-13,16,18-19H2,1H3,(H,36,40)/t20-/m1/s1
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86n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50420273
PNG
(CHEMBL2089208)
Show SMILES COC(=O)C(N1C(c2ccc(Cl)cc2)C(=S)Nc2ccc(F)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H17Cl2FN2O3S/c1-32-24(31)21(14-4-8-16(26)9-5-14)29-20(13-2-6-15(25)7-3-13)22(33)28-19-11-10-17(27)12-18(19)23(29)30/h2-12,20-21H,1H3,(H,28,33)
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89n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay


Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50229787
PNG
((4S,5R)-Nutlin-3 | (rac)-(4,5-bis(4-chlorophenyl)-...)
Show SMILES COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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90n/an/an/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay


Bioorg Med Chem Lett 24: 2648-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.063
BindingDB Entry DOI: 10.7270/Q2QV3P22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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