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Compile Data Set for Download or QSAR

Found 38 hits Enz. Inhib. hit(s) with all data for entry = 50049268   
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|
Show InChI InChI=1S/C22H25N5/c23-14-26-21(27-20-5-1-4-19-18(20)3-2-6-24-19)25-13-22-10-15-7-16(11-22)9-17(8-15)12-22/h1-6,15-17H,7-13H2,(H2,25,26,27)
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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
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237707
PNG
(A-804598 | CHEMBL1628690)
Show SMILES C[C@H](N\C(Nc1cccc2ncccc12)=N\C#N)c1ccccc1 |r|
Show InChI InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human THP1 cells assessed as inhibition of LPS/BzATP-induced IL-1beta release preincubated for...


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


(Rattus norvegicus (Rat))
BDBM50237707
PNG
(A-804598 | CHEMBL1628690)
Show SMILES C[C@H](N\C(Nc1cccc2ncccc12)=N\C#N)c1ccccc1 |r|
Show InChI InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1
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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


(Mus musculus)
BDBM50237707
PNG
(A-804598 | CHEMBL1628690)
Show SMILES C[C@H](N\C(Nc1cccc2ncccc12)=N\C#N)c1ccccc1 |r|
Show InChI InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1
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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


(Homo sapiens (Human))
BDBM50237707
PNG
(A-804598 | CHEMBL1628690)
Show SMILES C[C@H](N\C(Nc1cccc2ncccc12)=N\C#N)c1ccccc1 |r|
Show InChI InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1
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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


(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|
Show InChI InChI=1S/C22H25N5/c23-14-26-21(27-20-5-1-4-19-18(20)3-2-6-24-19)25-13-22-10-15-7-16(11-22)9-17(8-15)12-22/h1-6,15-17H,7-13H2,(H2,25,26,27)
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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
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|
Show InChI InChI=1S/C19H25N5/c20-13-24-18(22-11-14-2-1-3-21-10-14)23-12-19-7-15-4-16(8-19)6-17(5-15)9-19/h1-3,10,15-17H,4-9,11-12H2,(H2,22,23,24)
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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
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|
Show InChI InChI=1S/C20H26N4O/c1-25-18-5-3-2-4-17(18)24-19(23-13-21)22-12-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3,(H2,22,23,24)
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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
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|
Show InChI InChI=1S/C20H26N4O/c1-25-18-4-2-3-17(8-18)24-19(23-13-21)22-12-20-9-14-5-15(10-20)7-16(6-14)11-20/h2-4,8,14-16H,5-7,9-12H2,1H3,(H2,22,23,24)
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n/an/a 58n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 ...


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))
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|
Show InChI InChI=1S/C19H23FN4/c20-16-3-1-2-4-17(16)24-18(23-12-21)22-11-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H2,22,23,24)
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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))
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|
Show InChI InChI=1S/C19H25N5/c20-13-24-18(22-11-14-2-1-3-21-10-14)23-12-19-7-15-4-16(8-19)6-17(5-15)9-19/h1-3,10,15-17H,4-9,11-12H2,(H2,22,23,24)
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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
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|
Show InChI InChI=1S/C20H26N4/c21-14-24-19(22-12-15-4-2-1-3-5-15)23-13-20-9-16-6-17(10-20)8-18(7-16)11-20/h1-5,16-18H,6-13H2,(H2,22,23,24)
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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
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237707
PNG
(A-804598 | CHEMBL1628690)
Show SMILES C[C@H](N\C(Nc1cccc2ncccc12)=N\C#N)c1ccccc1 |r|
Show InChI InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1
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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|
Show InChI InChI=1S/C19H24N4/c20-13-22-18(23-17-4-2-1-3-5-17)21-12-19-9-14-6-15(10-19)8-16(7-14)11-19/h1-5,14-16H,6-12H2,(H2,21,22,23)
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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
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|
Show InChI InChI=1S/C20H25FN4/c21-18-3-1-2-14(7-18)11-23-19(25-13-22)24-12-20-8-15-4-16(9-20)6-17(5-15)10-20/h1-3,7,15-17H,4-6,8-12H2,(H2,23,24,25)
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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
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|
Show InChI InChI=1S/C19H25N5/c20-13-24-18(22-11-17-3-1-2-4-21-17)23-12-19-8-14-5-15(9-19)7-16(6-14)10-19/h1-4,14-16H,5-12H2,(H2,22,23,24)
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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
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|
Show InChI InChI=1S/C19H23FN4/c20-16-1-3-17(4-2-16)24-18(23-12-21)22-11-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H2,22,23,24)
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n/an/a 174n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as inhibition of agonist-induced calcium flux pretreated for 3 mins fol...


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|
Show InChI InChI=1S/C19H23FN4/c20-16-2-1-3-17(7-16)24-18(23-12-21)22-11-19-8-13-4-14(9-19)6-15(5-13)10-19/h1-3,7,13-15H,4-6,8-11H2,(H2,22,23,24)
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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
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|
Show InChI InChI=1S/C18H23N5/c19-12-22-17(23-16-2-1-3-20-10-16)21-11-18-7-13-4-14(8-18)6-15(5-13)9-18/h1-3,10,13-15H,4-9,11H2,(H2,21,22,23)
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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|
Show InChI InChI=1S/C19H25N5/c20-13-24-18(22-11-17-3-1-2-4-21-17)23-12-19-8-14-5-15(9-19)7-16(6-14)10-19/h1-4,14-16H,5-12H2,(H2,22,23,24)
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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
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237706
PNG
(CHEMBL4066859)
Show SMILES N#C\N=C(\NCc1ccncc1)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|
Show InChI InChI=1S/C19H25N5/c20-13-24-18(22-11-14-1-3-21-4-2-14)23-12-19-8-15-5-16(9-19)7-17(6-15)10-19/h1-4,15-17H,5-12H2,(H2,22,23,24)
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n/an/a 389n/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))
BDBM50237706
PNG
(CHEMBL4066859)
Show SMILES N#C\N=C(\NCc1ccncc1)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|
Show InChI InChI=1S/C19H25N5/c20-13-24-18(22-11-14-1-3-21-4-2-14)23-12-19-8-15-5-16(9-19)7-17(6-15)10-19/h1-4,15-17H,5-12H2,(H2,22,23,24)
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n/an/a 389n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human THP1 cells assessed as inhibition of LPS/BzATP-induced IL-1beta release preincubated for...


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))
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|
Show InChI InChI=1S/C20H26N4/c21-14-24-19(22-12-15-4-2-1-3-5-15)23-13-20-9-16-6-17(10-20)8-18(7-16)11-20/h1-5,16-18H,6-13H2,(H2,22,23,24)
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n/an/a 407n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 ...


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))
BDBM50237717
PNG
(CHEMBL4100894)
Show SMILES N#C\N=C(/NCC12CC3CC(CC(C3)C1)C2)Nc1ccncc1 |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|
Show InChI InChI=1S/C18H23N5/c19-12-22-17(23-16-1-3-20-4-2-16)21-11-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15H,5-11H2,(H2,20,21,22,23)
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n/an/a 417n/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))
BDBM50237731
PNG
(CHEMBL4092490)
Show SMILES Fc1ccccc1CN\C(NCC12CC3CC(CC(C3)C1)C2)=N\C#N |TLB:11:12:15:19.18.17,THB:20:18:15:13.21.12,20:12:15:19.18.17,17:18:13:15.16.21,17:16:13:19.20.18|
Show InChI InChI=1S/C20H25FN4/c21-18-4-2-1-3-17(18)11-23-19(25-13-22)24-12-20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,14-16H,5-12H2,(H2,23,24,25)
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n/an/a 501n/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
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237722
PNG
(CHEMBL4097532)
Show SMILES COc1ccc(N\C(NCC23CC4CC(CC(C4)C2)C3)=N\C#N)cc1 |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|
Show InChI InChI=1S/C20H26N4O/c1-25-18-4-2-17(3-5-18)24-19(23-13-21)22-12-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3,(H2,22,23,24)
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n/an/a 562n/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))
BDBM50237716
PNG
(CHEMBL4101189)
Show SMILES COc1ccccc1CN\C(NCC12CC3CC(CC(C3)C1)C2)=N\C#N |TLB:12:13:16:20.19.18,THB:21:19:16:14.22.13,21:13:16:20.19.18,18:19:14:16.17.22,18:17:14:20.21.19|
Show InChI InChI=1S/C21H28N4O/c1-26-19-5-3-2-4-18(19)12-23-20(25-14-22)24-13-21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3,(H2,23,24,25)
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n/an/a 562n/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))
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|
Show InChI InChI=1S/C20H25FN4/c21-18-3-1-2-14(7-18)11-23-19(25-13-22)24-12-20-8-15-4-16(9-20)6-17(5-15)10-20/h1-3,7,15-17H,4-6,8-12H2,(H2,23,24,25)
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n/an/a 708n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 ...


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))
BDBM50237715
PNG
(CHEMBL4065826)
Show SMILES COc1cccc(CN\C(NCC23CC4CC(CC(C4)C2)C3)=N\C#N)c1 |TLB:11:12:15:19.18.17,THB:20:18:15:13.21.12,20:12:15:19.18.17,17:18:13:15.16.21,17:16:13:19.20.18|
Show InChI InChI=1S/C21H28N4O/c1-26-19-4-2-3-15(8-19)12-23-20(25-14-22)24-13-21-9-16-5-17(10-21)7-18(6-16)11-21/h2-4,8,16-18H,5-7,9-13H2,1H3,(H2,23,24,25)
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n/an/a 851n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as inhibition of agonist-induced calcium flux pretreated for 3 mins fol...


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))
BDBM50237708
PNG
(CHEMBL4084743)
Show SMILES Fc1ccc(CN\C(NCC23CC4CC(CC(C4)C2)C3)=N\C#N)cc1 |TLB:9:10:13:17.16.15,THB:18:16:13:11.19.10,18:10:13:17.16.15,15:16:11:13.14.19,15:14:11:17.18.16|
Show InChI InChI=1S/C20H25FN4/c21-18-3-1-14(2-4-18)11-23-19(25-13-22)24-12-20-8-15-5-16(9-20)7-17(6-15)10-20/h1-4,15-17H,5-12H2,(H2,23,24,25)
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n/an/a 2.40E+3n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 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
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237728
PNG
(CHEMBL4100383)
Show SMILES N#C\N=C(\Nc1ccccc1)NC12CC3CC(CC(C3)C1)C2 |TLB:11:12:15:19.18.17,THB:13:14:17:21.12.20,13:12:15.14.19:17,20:12:15:19.18.17,20:18:15:21.13.12,11:12:15.14.19:17|
Show InChI InChI=1S/C18H22N4/c19-12-20-17(21-16-4-2-1-3-5-16)22-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-11H2,(H2,20,21,22)
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n/an/a 2.46E+3n/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))
BDBM50237724
PNG
(CHEMBL4061694)
Show SMILES N#C\N=C(/NCCC12CC3CC(CC(C3)C1)C2)NCc1ccccc1 |TLB:6:7:10:14.13.12,THB:8:9:12:16.7.15,8:7:10.9.14:12,15:7:10:14.13.12,15:13:10:16.8.7,6:7:10.9.14:12|
Show InChI InChI=1S/C21H28N4/c22-15-25-20(24-14-16-4-2-1-3-5-16)23-7-6-21-11-17-8-18(12-21)10-19(9-17)13-21/h1-5,17-19H,6-14H2,(H2,23,24,25)
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n/an/a 3.02E+3n/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))
BDBM50237725
PNG
(CHEMBL4101328)
Show SMILES N#C\N=C(\NCCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2 |TLB:14:15:18:22.21.20,THB:16:17:20:24.15.23,16:15:18.17.22:20,23:15:18:22.21.20,23:21:18:24.16.15|
Show InChI InChI=1S/C21H28N4/c22-15-25-20(23-7-6-16-4-2-1-3-5-16)24-14-21-11-17-8-18(12-21)10-19(9-17)13-21/h1-5,17-19H,6-14H2,(H2,23,24,25)
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n/an/a 4.07E+3n/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))
BDBM50237703
PNG
(CHEMBL4081414)
Show SMILES N#C\N=C(\NCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 |TLB:13:14:17:21.20.19,THB:15:16:19:23.14.22,15:14:17.16.21:19,22:14:17:21.20.19,22:20:17:23.15.14,13:14:17.16.21:19|
Show InChI InChI=1S/C20H26N4/c21-14-23-19(22-7-6-15-4-2-1-3-5-15)24-20-11-16-8-17(12-20)10-18(9-16)13-20/h1-5,16-18H,6-13H2,(H2,22,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as inhibition of agonist-induced calcium flux pretreated for 3 mins fol...


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))
BDBM50237714
PNG
(CHEMBL4093442)
Show SMILES COc1ccc(CN\C(NCC23CC4CC(CC(C4)C2)C3)=N\C#N)cc1 |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|
Show InChI InChI=1S/C21H28N4O/c1-26-19-4-2-15(3-5-19)12-23-20(25-14-22)24-13-21-9-16-6-17(10-21)8-18(7-16)11-21/h2-5,16-18H,6-13H2,1H3,(H2,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 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
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237794
PNG
(CHEMBL4074631)
Show SMILES N#C\N=C(/NCCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1 |TLB:6:7:10:14.13.12,THB:8:9:12:16.7.15,8:7:10.9.14:12,15:7:10:14.13.12,15:13:10:16.8.7,6:7:10.9.14:12|
Show InChI InChI=1S/C20H26N4/c21-14-23-19(24-18-4-2-1-3-5-18)22-7-6-20-11-15-8-16(12-20)10-17(9-15)13-20/h1-5,15-17H,6-13H2,(H2,22,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 ...


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))
BDBM50237732
PNG
(CHEMBL4081941)
Show SMILES N#C\N=C(/NCC12CC3CC(CC(C3)C1)C2)Nc1ccccn1 |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|
Show InChI InChI=1S/C18H23N5/c19-12-22-17(23-16-3-1-2-4-20-16)21-11-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15H,5-11H2,(H2,20,21,22,23)
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n/an/a>1.00E+4n/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
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50237795
PNG
(CHEMBL4105673)
Show SMILES N#C\N=C(\NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 |TLB:12:13:16:20.19.18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13,12:13:16.15.20:18|
Show InChI InChI=1S/C19H24N4/c20-13-22-18(21-12-14-4-2-1-3-5-14)23-19-9-15-6-16(10-19)8-17(7-15)11-19/h1-5,15-17H,6-12H2,(H2,21,22,23)
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PubMed
n/an/a>1.00E+4n/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