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Compile Data Set for Download or QSAR

Found 124 hits with Last Name = 'reekie' and Initial = 'ta'   
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
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237730
PNG
(CHEMBL4074449)
Show SMILES N#C\N=C(/NCC12CC3CC(CC(C3)C1)C2)Nc1cccc2ncccc12 |TLB:5:6:9.8.13:11,THB:7:8:11:15.6.14,7:6:9.8.13:11,14:6:9:13.12.11,14:12:9:15.7.6|
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n/an/a 2n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50236543
PNG
(CHEMBL4078550)
Show SMILES CC(=O)Nc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
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n/an/a 6.60n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237707
PNG
(A-804598 | CHEMBL1628690)
Show SMILES C[C@H](N\C(Nc1cccc2ncccc12)=N\C#N)c1ccccc1 |r|
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n/an/a 9n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)
BDBM50237707
PNG
(A-804598 | CHEMBL1628690)
Show SMILES C[C@H](N\C(Nc1cccc2ncccc12)=N\C#N)c1ccccc1 |r|
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n/an/a 9n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM50237707
PNG
(A-804598 | CHEMBL1628690)
Show SMILES C[C@H](N\C(Nc1cccc2ncccc12)=N\C#N)c1ccccc1 |r|
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n/an/a 9n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237707
PNG
(A-804598 | CHEMBL1628690)
Show SMILES C[C@H](N\C(Nc1cccc2ncccc12)=N\C#N)c1ccccc1 |r|
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n/an/a 9n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL




Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50445231
PNG
(CHEMBL3102950)
Show SMILES Oc1ccc(cc1)-c1c[nH]c2ncc(cc12)-c1ccc(O)cc1
Show InChI InChI=1S/C19H14N2O2/c22-15-5-1-12(2-6-15)14-9-17-18(11-21-19(17)20-10-14)13-3-7-16(23)8-4-13/h1-11,22-23H,(H,20,21)
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n/an/a 14n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50445231
PNG
(CHEMBL3102950)
Show SMILES Oc1ccc(cc1)-c1c[nH]c2ncc(cc12)-c1ccc(O)cc1
Show InChI InChI=1S/C19H14N2O2/c22-15-5-1-12(2-6-15)14-9-17-18(11-21-19(17)20-10-14)13-3-7-16(23)8-4-13/h1-11,22-23H,(H,20,21)
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n/an/a 15n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Cyclin-dependent kinase 1-cyclin B


J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50236541
PNG
(CHEMBL4067661)
Show SMILES NC(=O)Nc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
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n/an/a 17n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237730
PNG
(CHEMBL4074449)
Show SMILES N#C\N=C(/NCC12CC3CC(CC(C3)C1)C2)Nc1cccc2ncccc12 |TLB:5:6:9.8.13:11,THB:7:8:11:15.6.14,7:6:9.8.13:11,14:6:9:13.12.11,14:12:9:15.7.6|
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n/an/a 18n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50236541
PNG
(CHEMBL4067661)
Show SMILES NC(=O)Nc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
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n/an/a 31n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Cyclin-dependent kinase 1-cyclin B


J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50236544
PNG
(CHEMBL4096575)
Show SMILES Nc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
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n/an/a 32n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM100152
PNG
(7-methoxy-1-methyl-9H-beta-carboline;hydrochloride...)
Show SMILES COc1ccc2c(c1)[nH]c1c(C)nccc21
Show InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
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n/an/a 33n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50236543
PNG
(CHEMBL4078550)
Show SMILES CC(=O)Nc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
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n/an/a 38n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237729
PNG
(CHEMBL4088143)
Show SMILES N#C\N=C(\NCc1cccnc1)NCC12CC3CC(CC(C3)C1)C2 |TLB:13:14:17:21.20.19,THB:22:20:17:15.23.14,22:14:17:21.20.19,19:20:15:17.18.23,19:18:15:21.22.20|
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n/an/a 40n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50236545
PNG
(CHEMBL4087125)
Show SMILES Oc1ccc(cc1)-c1c[nH]c2ncc(cc12)-c1ccc(cc1)-c1nnn[nH]1
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n/an/a 42n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay


J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50236544
PNG
(CHEMBL4096575)
Show SMILES Nc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
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n/an/a 43n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50236546
PNG
(CHEMBL4065701)
Show SMILES Oc1ccc(cc1)-c1c[nH]c2ncc(cc12)-c1ccc2[nH]ccc2c1
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n/an/a 51n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237723
PNG
(CHEMBL4089802)
Show SMILES COc1ccccc1N\C(NCC12CC3CC(CC(C3)C1)C2)=N\C#N |TLB:11:12:15.14.19:17,THB:13:14:17:21.12.20,13:12:15.14.19:17,20:12:15:19.18.17,20:18:15:21.13.12|
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n/an/a 51n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50347750
PNG
(CHEMBL1802358)
Show SMILES O=C1NC(Nc2ccccc2)=NC1=Cc1ccc2OCOc2c1 |w:13.15,c:11|
Show InChI InChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21)
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n/an/a 55n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50236542
PNG
(CHEMBL4088888)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
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n/an/a 56n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237720
PNG
(CHEMBL4092195)
Show SMILES Fc1ccccc1N\C(NCC12CC3CC(CC(C3)C1)C2)=N\C#N |TLB:10:11:14.13.18:16,THB:12:13:16:20.11.19,12:11:14.13.18:16,19:11:14:18.17.16,19:17:14:20.12.11|
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n/an/a 58n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237793
PNG
(CHEMBL4070352)
Show SMILES COc1cccc(N\C(NCC23CC4CC(CC(C4)C2)C3)=N\C#N)c1 |TLB:10:11:14.13.18:16,THB:12:13:16:20.11.19,12:11:14.13.18:16,19:11:14:18.17.16,19:17:14:20.12.11|
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n/an/a 58n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL




Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237729
PNG
(CHEMBL4088143)
Show SMILES N#C\N=C(\NCc1cccnc1)NCC12CC3CC(CC(C3)C1)C2 |TLB:13:14:17:21.20.19,THB:22:20:17:15.23.14,22:14:17:21.20.19,19:20:15:17.18.23,19:18:15:21.22.20|
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n/an/a 69n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1/CLK4


(Homo sapiens (Human))
BDBM50347750
PNG
(CHEMBL1802358)
Show SMILES O=C1NC(Nc2ccccc2)=NC1=Cc1ccc2OCOc2c1 |w:13.15,c:11|
Show InChI InChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21)
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n/an/a 71n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237726
PNG
(CHEMBL4070819)
Show SMILES N#C\N=C(\NCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2 |TLB:13:14:17:21.20.19,THB:15:16:19:23.14.22,15:14:17.16.21:19,22:14:17:21.20.19,22:20:17:23.15.14|
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n/an/a 79n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50236537
PNG
(CHEMBL4084605)
Show SMILES Oc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1
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n/an/a 83n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50236545
PNG
(CHEMBL4087125)
Show SMILES Oc1ccc(cc1)-c1c[nH]c2ncc(cc12)-c1ccc(cc1)-c1nnn[nH]1
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n/an/a 86n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237707
PNG
(A-804598 | CHEMBL1628690)
Show SMILES C[C@H](N\C(Nc1cccc2ncccc12)=N\C#N)c1ccccc1 |r|
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n/an/a 93n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237727
PNG
(CHEMBL4060938)
Show SMILES N#C\N=C(/NCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1 |TLB:5:6:9:13.12.11,THB:7:8:11:15.6.14,7:6:9.8.13:11,14:6:9:13.12.11,14:12:9:15.7.6|
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n/an/a 100n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2439-2442 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.005
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237727
PNG
(CHEMBL4060938)
Show SMILES N#C\N=C(/NCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1 |TLB:5:6:9:13.12.11,THB:7:8:11:15.6.14,7:6:9.8.13:11,14:6:9:13.12.11,14:12:9:15.7.6|
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n/an/a 100n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50236550
PNG
(CHEMBL4105239)
Show SMILES Oc1ccc(cc1)-c1c[nH]c2ncc(cc12)C(=O)Nc1cccc(O)c1
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n/an/a 127n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50236540
PNG
(CHEMBL4080994)
Show SMILES Oc1ccc(NC(=O)c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
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n/an/a 128n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50236542
PNG
(CHEMBL4088888)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
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n/an/a 130n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237713
PNG
(CHEMBL4071699)
Show SMILES Fc1cccc(CN\C(NCC23CC4CC(CC(C4)C2)C3)=N\C#N)c1 |TLB:10:11:14:18.17.16,THB:19:17:14:12.20.11,19:11:14:18.17.16,16:17:12:14.15.20,16:15:12:18.19.17|
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n/an/a 132n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50236550
PNG
(CHEMBL4105239)
Show SMILES Oc1ccc(cc1)-c1c[nH]c2ncc(cc12)C(=O)Nc1cccc(O)c1
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n/an/a 138n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237705
PNG
(CHEMBL4063086)
Show SMILES N#C\N=C(\NCc1ccccn1)NCC12CC3CC(CC(C3)C1)C2 |TLB:13:14:17:21.20.19,THB:22:20:17:15.23.14,22:14:17:21.20.19,19:20:15:17.18.23,19:18:15:21.22.20|
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n/an/a 138n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM100152
PNG
(7-methoxy-1-methyl-9H-beta-carboline;hydrochloride...)
Show SMILES COc1ccc2c(c1)[nH]c1c(C)nccc21
Show InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
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n/an/a 160n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 2


(Homo sapiens (Human))
BDBM50445231
PNG
(CHEMBL3102950)
Show SMILES Oc1ccc(cc1)-c1c[nH]c2ncc(cc12)-c1ccc(O)cc1
Show InChI InChI=1S/C19H14N2O2/c22-15-5-1-12(2-6-15)14-9-17-18(11-21-19(17)20-10-14)13-3-7-16(23)8-4-13/h1-11,22-23H,(H,20,21)
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n/an/a 166n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50236537
PNG
(CHEMBL4084605)
Show SMILES Oc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1
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n/an/a 169n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50236536
PNG
(CHEMBL4102553)
Show SMILES Oc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc(cc3)-c3nnn[nH]3)c2c1
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n/an/a 172n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237704
PNG
(CHEMBL4099941)
Show SMILES Fc1ccc(N\C(NCC23CC4CC(CC(C4)C2)C3)=N\C#N)cc1 |TLB:8:9:12.11.16:14,THB:10:11:14:18.9.17,10:9:12.11.16:14,17:9:12:16.15.14,17:15:12:18.10.9|
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n/an/a 174n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL




Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237719
PNG
(CHEMBL4071403)
Show SMILES Fc1cccc(N\C(NCC23CC4CC(CC(C4)C2)C3)=N\C#N)c1 |TLB:9:10:13.12.17:15,THB:11:12:15:19.10.18,11:10:13.12.17:15,18:10:13:17.16.15,18:16:13:19.11.10|
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n/an/a 186n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50236547
PNG
(CHEMBL4075959)
Show SMILES Oc1ccc(cc1)-c1c[nH]c2ncc(cc12)-c1ccc(cc1)[N+]([O-])=O
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n/an/a 198n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50236546
PNG
(CHEMBL4065701)
Show SMILES Oc1ccc(cc1)-c1c[nH]c2ncc(cc12)-c1ccc2[nH]ccc2c1
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n/an/a 204n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50236547
PNG
(CHEMBL4075959)
Show SMILES Oc1ccc(cc1)-c1c[nH]c2ncc(cc12)-c1ccc(cc1)[N+]([O-])=O
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n/an/a 212n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237718
PNG
(CHEMBL4074136)
Show SMILES N#C\N=C(/NCC12CC3CC(CC(C3)C1)C2)Nc1cccnc1 |TLB:5:6:9.8.13:11,THB:7:8:11:15.6.14,7:6:9.8.13:11,14:6:9:13.12.11,14:12:9:15.7.6|
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n/an/a 214n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237705
PNG
(CHEMBL4063086)
Show SMILES N#C\N=C(\NCc1ccccn1)NCC12CC3CC(CC(C3)C1)C2 |TLB:13:14:17:21.20.19,THB:22:20:17:15.23.14,22:14:17:21.20.19,19:20:15:17.18.23,19:18:15:21.22.20|
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n/an/a 234n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Eur J Med Chem 130: 433-439 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.060
BindingDB Entry DOI: 10.7270/Q2SJ1NW5
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50236536
PNG
(CHEMBL4102553)
Show SMILES Oc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc(cc3)-c3nnn[nH]3)c2c1
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n/an/a 280n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50236540
PNG
(CHEMBL4080994)
Show SMILES Oc1ccc(NC(=O)c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
PDB
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n/an/a 344n/an/an/an/an/an/a



QIMR Berghofer Medical Research Institute

Curated by ChEMBL




J Med Chem 60: 2052-2070 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01840
BindingDB Entry DOI: 10.7270/Q2ST7S3J
More data for this
Ligand-Target Pair
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