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Articleid 50029469

Compile data set for download or QSAR
Found 19 hits of Enzyme Inhibition Constant Data   
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
Glutamate-NMDA


(RAT)
BDBM50284800
PNG
(((5R,6S)-9-Bromo-6-ethyl-2,3-dioxo-2,3,6,7-tetrahy...)
Show SMILES CC[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n([C@@H]1CC(O)=O)c23
Show InChI InChI=1S/C15H15BrN2O4/c1-2-7-3-8-4-9(16)5-10-13(8)18(11(7)6-12(19)20)15(22)14(21)17-10/h4-5,7,11H,2-3,6H2,1H3,(H,17,21)(H,19,20)/t7-,11+/m0/s1
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Article
1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50038046
PNG
(2-((S)-9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-...)
Show SMILES Brc1cc2CC[C@@H](CC(=O)Nc3ccccc3)n3c2c(c1)[nH]c(=O)c3=O
Show InChI InChI=1S/C19H16BrN3O3/c20-12-8-11-6-7-14(10-16(24)21-13-4-2-1-3-5-13)23-17(11)15(9-12)22-18(25)19(23)26/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H,22,25)/t14-/m0/s1
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Article
2.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284808
PNG
(2-((5R,6S)-9-Bromo-6-methyl-2,3-dioxo-2,3,6,7-tetr...)
Show SMILES C[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n([C@@H]1CC(=O)Nc1ccccc1)c23
Show InChI InChI=1S/C20H18BrN3O3/c1-11-7-12-8-13(21)9-15-18(12)24(20(27)19(26)23-15)16(11)10-17(25)22-14-5-3-2-4-6-14/h2-6,8-9,11,16H,7,10H2,1H3,(H,22,25)(H,23,26)/t11-,16+/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284801
PNG
(((5R,6S)-9-Bromo-6-methyl-2,3-dioxo-2,3,6,7-tetrah...)
Show SMILES C[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n([C@@H]1CC(O)=O)c23
Show InChI InChI=1S/C14H13BrN2O4/c1-6-2-7-3-8(15)4-9-12(7)17(10(6)5-11(18)19)14(21)13(20)16-9/h3-4,6,10H,2,5H2,1H3,(H,16,20)(H,18,19)/t6-,10+/m0/s1
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Article
3.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284805
PNG
(2-((5R,6S)-9-Bromo-6-ethyl-2,3-dioxo-2,3,6,7-tetra...)
Show SMILES CC[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n([C@@H]1CC(=O)Nc1ccccc1)c23
Show InChI InChI=1S/C21H20BrN3O3/c1-2-12-8-13-9-14(22)10-16-19(13)25(21(28)20(27)24-16)17(12)11-18(26)23-15-6-4-3-5-7-15/h3-7,9-10,12,17H,2,8,11H2,1H3,(H,23,26)(H,24,27)/t12-,17+/m0/s1
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Article
3.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284804
PNG
(2-((5S,7R)-9-Bromo-7-methyl-2,3-dioxo-2,3,6,7-tetr...)
Show SMILES C[C@@H]1C[C@@H](CC(=O)Nc2ccccc2)n2c3c1cc(Br)cc3[nH]c(=O)c2=O
Show InChI InChI=1S/C20H18BrN3O3/c1-11-7-14(10-17(25)22-13-5-3-2-4-6-13)24-18-15(11)8-12(21)9-16(18)23-19(26)20(24)27/h2-6,8-9,11,14H,7,10H2,1H3,(H,22,25)(H,23,26)/t11-,14+/m1/s1
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Article
7.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284807
PNG
(((5R,6R)-9-Bromo-6-isopropyl-2,3-dioxo-2,3,6,7-tet...)
Show SMILES CC(C)[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n([C@@H]1CC(O)=O)c23
Show InChI InChI=1S/C16H17BrN2O4/c1-7(2)10-4-8-3-9(17)5-11-14(8)19(12(10)6-13(20)21)16(23)15(22)18-11/h3,5,7,10,12H,4,6H2,1-2H3,(H,18,22)(H,20,21)/t10-,12-/m1/s1
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8.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50038055
PNG
(((S)-9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-py...)
Show SMILES OC(=O)C[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
Show InChI InChI=1S/C13H11BrN2O4/c14-7-3-6-1-2-8(5-10(17)18)16-11(6)9(4-7)15-12(19)13(16)20/h3-4,8H,1-2,5H2,(H,15,19)(H,17,18)/t8-/m0/s1
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Article
9.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284806
PNG
(2-((5S,7S)-9-Bromo-7-methyl-2,3-dioxo-2,3,6,7-tetr...)
Show SMILES C[C@H]1C[C@@H](CC(=O)Nc2ccccc2)n2c3c1cc(Br)cc3[nH]c(=O)c2=O
Show InChI InChI=1S/C20H18BrN3O3/c1-11-7-14(10-17(25)22-13-5-3-2-4-6-13)24-18-15(11)8-12(21)9-16(18)23-19(26)20(24)27/h2-6,8-9,11,14H,7,10H2,1H3,(H,22,25)(H,23,26)/t11-,14-/m0/s1
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Article
17n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284799
PNG
(2-((5R,6R)-9-Bromo-6-methyl-2,3-dioxo-2,3,6,7-tetr...)
Show SMILES C[C@@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n([C@@H]1CC(=O)Nc1ccccc1)c23
Show InChI InChI=1S/C20H18BrN3O3/c1-11-7-12-8-13(21)9-15-18(12)24(20(27)19(26)23-15)16(11)10-17(25)22-14-5-3-2-4-6-14/h2-6,8-9,11,16H,7,10H2,1H3,(H,22,25)(H,23,26)/t11-,16-/m1/s1
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21n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284798
PNG
(((5R,6R)-9-Bromo-6-methyl-2,3-dioxo-2,3,6,7-tetrah...)
Show SMILES C[C@@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n([C@@H]1CC(O)=O)c23
Show InChI InChI=1S/C14H13BrN2O4/c1-6-2-7-3-8(15)4-9-12(7)17(10(6)5-11(18)19)14(21)13(20)16-9/h3-4,6,10H,2,5H2,1H3,(H,16,20)(H,18,19)/t6-,10-/m1/s1
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284812
PNG
(((5S,7R)-9-Bromo-7-methyl-2,3-dioxo-2,3,6,7-tetrah...)
Show SMILES C[C@@H]1C[C@@H](CC(O)=O)n2c3c1cc(Br)cc3[nH]c(=O)c2=O
Show InChI InChI=1S/C14H13BrN2O4/c1-6-2-8(5-11(18)19)17-12-9(6)3-7(15)4-10(12)16-13(20)14(17)21/h3-4,6,8H,2,5H2,1H3,(H,16,20)(H,18,19)/t6-,8+/m1/s1
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38n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284811
PNG
(((5S,7S)-9-Bromo-7-methyl-2,3-dioxo-2,3,6,7-tetrah...)
Show SMILES C[C@H]1C[C@@H](CC(O)=O)n2c3c1cc(Br)cc3[nH]c(=O)c2=O
Show InChI InChI=1S/C14H13BrN2O4/c1-6-2-8(5-11(18)19)17-12-9(6)3-7(15)4-10(12)16-13(20)14(17)21/h3-4,6,8H,2,5H2,1H3,(H,16,20)(H,18,19)/t6-,8-/m0/s1
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42n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284803
PNG
(2-((S)-9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-...)
Show SMILES CC([C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)C(O)=O
Show InChI InChI=1S/C14H13BrN2O4/c1-6(14(20)21)10-3-2-7-4-8(15)5-9-11(7)17(10)13(19)12(18)16-9/h4-6,10H,2-3H2,1H3,(H,16,18)(H,20,21)/t6?,10-/m0/s1
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241n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Ionotropic glutamate receptor NMDA 1/2D


(RAT)
BDBM50284803
PNG
(2-((S)-9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-...)
Show SMILES CC([C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)C(O)=O
Show InChI InChI=1S/C14H13BrN2O4/c1-6(14(20)21)10-3-2-7-4-8(15)5-9-11(7)17(10)13(19)12(18)16-9/h4-6,10H,2-3H2,1H3,(H,16,18)(H,20,21)/t6?,10-/m0/s1
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300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284810
PNG
(((S)-9-Bromo-5-methyl-2,3-dioxo-2,3,6,7-tetrahydro...)
Show SMILES C[C@@]1(CC(O)=O)CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
Show InChI InChI=1S/C14H13BrN2O4/c1-14(6-10(18)19)3-2-7-4-8(15)5-9-11(7)17(14)13(21)12(20)16-9/h4-5H,2-3,6H2,1H3,(H,16,20)(H,18,19)/t14-/m0/s1
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451n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Ionotropic glutamate receptor NMDA 1/2D


(RAT)
BDBM50284802
PNG
(2-((S)-9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-...)
Show SMILES CC([C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)C(=O)Nc1ccccc1
Show InChI InChI=1S/C20H18BrN3O3/c1-11(18(25)22-14-5-3-2-4-6-14)16-8-7-12-9-13(21)10-15-17(12)24(16)20(27)19(26)23-15/h2-6,9-11,16H,7-8H2,1H3,(H,22,25)(H,23,26)/t11?,16-/m0/s1
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590n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Ionotropic glutamate receptor NMDA 1/2D


(RAT)
BDBM50284802
PNG
(2-((S)-9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-...)
Show SMILES CC([C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)C(=O)Nc1ccccc1
Show InChI InChI=1S/C20H18BrN3O3/c1-11(18(25)22-14-5-3-2-4-6-14)16-8-7-12-9-13(21)10-15-17(12)24(16)20(27)19(26)23-15/h2-6,9-11,16H,7-8H2,1H3,(H,22,25)(H,23,26)/t11?,16-/m0/s1
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665n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284809
PNG
(2-((S)-9-Bromo-5-methyl-2,3-dioxo-2,3,6,7-tetrahyd...)
Show SMILES C[C@@]1(CC(=O)Nc2ccccc2)CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
Show InChI InChI=1S/C20H18BrN3O3/c1-20(11-16(25)22-14-5-3-2-4-6-14)8-7-12-9-13(21)10-15-17(12)24(20)19(27)18(26)23-15/h2-6,9-10H,7-8,11H2,1H3,(H,22,25)(H,23,26)/t20-/m0/s1
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Article
760n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%