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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'andersson' and Initial = 'p'   
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
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50185292
PNG
(6-Benzyl-4-oxo-1,4-dihydroquinoline-3-carboxylic A...)
Show SMILES CCOC(=O)c1cnc2ccc(Cc3ccccc3)cc2c1O
Show InChI InChI=1S/C19H17NO3/c1-2-23-19(22)16-12-20-17-9-8-14(11-15(17)18(16)21)10-13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,20,21)
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0.270n/an/an/an/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamma-2 expressed in HEK293 cells


J Med Chem 49: 2526-33 (2006)


Article DOI: 10.1021/jm058057p
BindingDB Entry DOI: 10.7270/Q2KH0MZ2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50185296
PNG
(6-ethyl-3-(3-methylbutoxycarbonyl)-4-quinolone | C...)
Show SMILES CCc1ccc2ncc(C(=O)OCCC(C)C)c(O)c2c1
Show InChI InChI=1S/C17H21NO3/c1-4-12-5-6-15-13(9-12)16(19)14(10-18-15)17(20)21-8-7-11(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,19)
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4.10n/an/an/an/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamma-2 expressed in HEK293 cells


J Med Chem 49: 2526-33 (2006)


Article DOI: 10.1021/jm058057p
BindingDB Entry DOI: 10.7270/Q2KH0MZ2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50185292
PNG
(6-Benzyl-4-oxo-1,4-dihydroquinoline-3-carboxylic A...)
Show SMILES CCOC(=O)c1cnc2ccc(Cc3ccccc3)cc2c1O
Show InChI InChI=1S/C19H17NO3/c1-2-23-19(22)16-12-20-17-9-8-14(11-15(17)18(16)21)10-13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,20,21)
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7.20n/an/an/an/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells


J Med Chem 49: 2526-33 (2006)


Article DOI: 10.1021/jm058057p
BindingDB Entry DOI: 10.7270/Q2KH0MZ2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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12n/an/an/an/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamma-2 expressed in HEK293 cells


J Med Chem 49: 2526-33 (2006)


Article DOI: 10.1021/jm058057p
BindingDB Entry DOI: 10.7270/Q2KH0MZ2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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14n/an/an/an/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells


J Med Chem 49: 2526-33 (2006)


Article DOI: 10.1021/jm058057p
BindingDB Entry DOI: 10.7270/Q2KH0MZ2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50185293
PNG
(6-bromo-3-ethoxycarbonyl-4-quinolone | CHEMBL20525...)
Show SMILES CCOC(=O)c1cnc2ccc(Br)cc2c1O
Show InChI InChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
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14n/an/an/an/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamma-2 expressed in HEK293 cells


J Med Chem 49: 2526-33 (2006)


Article DOI: 10.1021/jm058057p
BindingDB Entry DOI: 10.7270/Q2KH0MZ2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50185293
PNG
(6-bromo-3-ethoxycarbonyl-4-quinolone | CHEMBL20525...)
Show SMILES CCOC(=O)c1cnc2ccc(Br)cc2c1O
Show InChI InChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
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26n/an/an/an/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells


J Med Chem 49: 2526-33 (2006)


Article DOI: 10.1021/jm058057p
BindingDB Entry DOI: 10.7270/Q2KH0MZ2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2


(Homo sapiens (Human))
BDBM26266
PNG
(Ambien | CHEMBL911 | Dalparan | N,N-dimethyl-2-[6-...)
Show SMILES CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1
Show InChI InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
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53n/an/an/an/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamma-2 expressed in HEK293 cells


J Med Chem 49: 2526-33 (2006)


Article DOI: 10.1021/jm058057p
BindingDB Entry DOI: 10.7270/Q2KH0MZ2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50185296
PNG
(6-ethyl-3-(3-methylbutoxycarbonyl)-4-quinolone | C...)
Show SMILES CCc1ccc2ncc(C(=O)OCCC(C)C)c(O)c2c1
Show InChI InChI=1S/C17H21NO3/c1-4-12-5-6-15-13(9-12)16(19)14(10-18-15)17(20)21-8-7-11(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,19)
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89n/an/an/an/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells


J Med Chem 49: 2526-33 (2006)


Article DOI: 10.1021/jm058057p
BindingDB Entry DOI: 10.7270/Q2KH0MZ2
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2


(Homo sapiens (Human))
BDBM26266
PNG
(Ambien | CHEMBL911 | Dalparan | N,N-dimethyl-2-[6-...)
Show SMILES CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1
Show InChI InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
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1.85E+3n/an/an/an/an/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamma-2 expressed in HEK293 cells


J Med Chem 49: 2526-33 (2006)


Article DOI: 10.1021/jm058057p
BindingDB Entry DOI: 10.7270/Q2KH0MZ2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 1.82n/an/an/an/an/an/a



Orebro University

Curated by ChEMBL


Assay Description
Activity against human androgen receptor expressed in HepG2 cells assessed as luciferase reporter gene activation


J Med Chem 49: 7366-72 (2006)


Article DOI: 10.1021/jm060713d
BindingDB Entry DOI: 10.7270/Q2PZ58HD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Ability to inhibit recombinant human dihydrofolate reductase.


J Med Chem 43: 3852-61 (2000)


BindingDB Entry DOI: 10.7270/Q2N87BGB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 18.5n/an/an/an/an/an/a



Orebro University

Curated by ChEMBL


Assay Description
Displacement of androgen fluormone from rat androgen receptor


J Med Chem 49: 7366-72 (2006)


Article DOI: 10.1021/jm060713d
BindingDB Entry DOI: 10.7270/Q2PZ58HD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50092657
PNG
(2-[4-(2,4-Diamino-quinazolin-6-ylmethoxycarbonyl)-...)
Show SMILES Nc1nc(N)c2cc(COC(=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C22H21N5O7/c23-18-14-9-11(1-6-15(14)26-22(24)27-18)10-34-21(33)13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t16-/m0/s1
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n/an/a 19.3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Ability to inhibit recombinant rat liver dihydrofolate reductase.


J Med Chem 43: 3852-61 (2000)


BindingDB Entry DOI: 10.7270/Q2N87BGB
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50199965
PNG
(1,2-dibromo-4-(1,2-dibromoethyl)cyclohexane | CHEM...)
Show SMILES BrCC(Br)C1CCC(Br)C(Br)C1
Show InChI InChI=1S/C8H12Br4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5-8H,1-4H2
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n/an/a 42.7n/an/an/an/an/an/a



Orebro University

Curated by ChEMBL


Assay Description
Activity against human androgen receptor expressed in HepG2 cells assessed as luciferase reporter gene activation


J Med Chem 49: 7366-72 (2006)


Article DOI: 10.1021/jm060713d
BindingDB Entry DOI: 10.7270/Q2PZ58HD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50092656
PNG
(2-[4-(2,4-Diamino-pteridin-6-ylmethoxycarbonyl)-be...)
Show SMILES Nc1nc(N)c2nc(COC(=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H19N7O7/c21-15-14-16(27-20(22)26-15)23-7-11(24-14)8-34-19(33)10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,7,12H,5-6,8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t12-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Ability to inhibit recombinant rat liver dihydrofolate reductase.


J Med Chem 43: 3852-61 (2000)


BindingDB Entry DOI: 10.7270/Q2N87BGB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50092657
PNG
(2-[4-(2,4-Diamino-quinazolin-6-ylmethoxycarbonyl)-...)
Show SMILES Nc1nc(N)c2cc(COC(=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C22H21N5O7/c23-18-14-9-11(1-6-15(14)26-22(24)27-18)10-34-21(33)13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t16-/m0/s1
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n/an/a 125n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Ability to inhibit recombinant human dihydrofolate reductase.


J Med Chem 43: 3852-61 (2000)


BindingDB Entry DOI: 10.7270/Q2N87BGB
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50199965
PNG
(1,2-dibromo-4-(1,2-dibromoethyl)cyclohexane | CHEM...)
Show SMILES BrCC(Br)C1CCC(Br)C(Br)C1
Show InChI InChI=1S/C8H12Br4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5-8H,1-4H2
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n/an/a 163n/an/an/an/an/an/a



Orebro University

Curated by ChEMBL


Assay Description
Displacement of androgen fluormone from rat androgen receptor


J Med Chem 49: 7366-72 (2006)


Article DOI: 10.1021/jm060713d
BindingDB Entry DOI: 10.7270/Q2PZ58HD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50092656
PNG
(2-[4-(2,4-Diamino-pteridin-6-ylmethoxycarbonyl)-be...)
Show SMILES Nc1nc(N)c2nc(COC(=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H19N7O7/c21-15-14-16(27-20(22)26-15)23-7-11(24-14)8-34-19(33)10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,7,12H,5-6,8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t12-/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Ability to inhibit recombinant human dihydrofolate reductase.


J Med Chem 43: 3852-61 (2000)


BindingDB Entry DOI: 10.7270/Q2N87BGB
More data for this
Ligand-Target Pair