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PubMed code 27894044

Compile data set for download or QSAR
Found 37 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
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232182
PNG
(CHEMBL4097327)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(C)cc1
Show InChI InChI=1S/C22H27N3O/c1-6-17(7-2)20(26)13-19-21(18-10-8-14(3)9-11-18)24-25-16(5)12-15(4)23-22(19)25/h8-12,17H,6-7,13H2,1-5H3
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0.800n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50087713
PNG
((1-Ethyl-propyl)-[3-(4-methoxy-2-methyl-phenyl)-2,...)
Show SMILES CCC(CC)Nc1cc(C)nc2c(c(C)nn12)-c1ccc(OC)cc1C
Show InChI InChI=1S/C21H28N4O/c1-7-16(8-2)23-19-12-14(4)22-21-20(15(5)24-25(19)21)18-10-9-17(26-6)11-13(18)3/h9-12,16,23H,7-8H2,1-6H3
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1n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [125I-Tyr0]-CRF from recombinant human CRF1 receptor


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232188
PNG
(CHEMBL4070141)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H24ClN3O/c1-5-15(6-2)19(26)12-18-20(16-7-9-17(22)10-8-16)24-25-14(4)11-13(3)23-21(18)25/h7-11,15H,5-6,12H2,1-4H3
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1.40n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro5-4864 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50232179
PNG
(CHEMBL4105538)
Show SMILES CCC(CC)Nc1cc(C)nc2c(c(C)nn12)-c1ccc(C)cc1Cl
Show InChI InChI=1S/C20H25ClN4/c1-6-15(7-2)23-18-11-13(4)22-20-19(14(5)24-25(18)20)16-9-8-12(3)10-17(16)21/h8-11,15,23H,6-7H2,1-5H3
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1.5n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [125I-Tyr0]-CRF from recombinant human CRF1 receptor


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232182
PNG
(CHEMBL4097327)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(C)cc1
Show InChI InChI=1S/C22H27N3O/c1-6-17(7-2)20(26)13-19-21(18-10-8-14(3)9-11-18)24-25-16(5)12-15(4)23-22(19)25/h8-12,17H,6-7,13H2,1-5H3
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1.70n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro5-4864 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50232178
PNG
(CHEMBL4081285)
Show SMILES CCC(CC)Nc1cc(C)nc2c(c(C)nn12)-c1ccc(Cl)cc1C
Show InChI InChI=1S/C20H25ClN4/c1-6-16(7-2)23-18-11-13(4)22-20-19(14(5)24-25(18)20)17-9-8-15(21)10-12(17)3/h8-11,16,23H,6-7H2,1-5H3
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1.70n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [125I-Tyr0]-CRF from recombinant human CRF1 receptor


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232188
PNG
(CHEMBL4070141)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H24ClN3O/c1-5-15(6-2)19(26)12-18-20(16-7-9-17(22)10-8-16)24-25-14(4)11-13(3)23-21(18)25/h7-11,15H,5-6,12H2,1-4H3
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2.40n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232191
PNG
(CHEMBL4089611)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(cc(C)nc12)-c1ccccc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H26ClN3O/c1-4-18(5-2)24(31)16-22-25(20-11-13-21(27)14-12-20)29-30-23(15-17(3)28-26(22)30)19-9-7-6-8-10-19/h6-15,18H,4-5,16H2,1-3H3
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2.40n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232191
PNG
(CHEMBL4089611)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(cc(C)nc12)-c1ccccc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H26ClN3O/c1-4-18(5-2)24(31)16-22-25(20-11-13-21(27)14-12-20)29-30-23(15-17(3)28-26(22)30)19-9-7-6-8-10-19/h6-15,18H,4-5,16H2,1-3H3
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2.5n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro5-4864 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232201
PNG
(CHEMBL4099753)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(C)cc(nc12)-c1ccccc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H26ClN3O/c1-4-18(5-2)24(31)16-22-25(20-11-13-21(27)14-12-20)29-30-17(3)15-23(28-26(22)30)19-9-7-6-8-10-19/h6-15,18H,4-5,16H2,1-3H3
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2.70n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro5-4864 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232190
PNG
(CHEMBL4061482)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C22H27N3O2/c1-6-16(7-2)20(26)13-19-21(17-8-10-18(27-5)11-9-17)24-25-15(4)12-14(3)23-22(19)25/h8-12,16H,6-7,13H2,1-5H3
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3.10n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro5-4864 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232201
PNG
(CHEMBL4099753)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(C)cc(nc12)-c1ccccc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H26ClN3O/c1-4-18(5-2)24(31)16-22-25(20-11-13-21(27)14-12-20)29-30-17(3)15-23(28-26(22)30)19-9-7-6-8-10-19/h6-15,18H,4-5,16H2,1-3H3
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3.40n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232190
PNG
(CHEMBL4061482)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C22H27N3O2/c1-6-16(7-2)20(26)13-19-21(17-8-10-18(27-5)11-9-17)24-25-15(4)12-14(3)23-22(19)25/h8-12,16H,6-7,13H2,1-5H3
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4.70n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50232183
PNG
(CHEMBL4097805)
Show SMILES CCCCN(CC)c1cc(C)nc2c(c(CCCC)nn12)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H30Cl2N4/c1-5-8-10-20-22(18-12-11-17(24)15-19(18)25)23-26-16(4)14-21(29(23)27-20)28(7-3)13-9-6-2/h11-12,14-15H,5-10,13H2,1-4H3
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5n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [125I]o-CRF from recombinant human CRF1 receptor expressed in CHO cells


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) alpha-1)


(Rattus norvegicus (Rat))
BDBM50232200
PNG
(CHEMBL4081736)
Show SMILES O=c1c(c[nH]c2c(cnn12)-c1ccccn1)-c1ccsc1
Show InChI InChI=1S/C15H10N4OS/c20-15-11(10-4-6-21-9-10)7-17-14-12(8-18-19(14)15)13-3-1-2-5-16-13/h1-9,17H
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7n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]RO15-1788 from recombinant rat GABAalpha1 receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
GABA A receptor alpha-5/beta-3/gamma-2


(RAT)
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
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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11n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]RO15-1788 from recombinant rat GABAalpha5 receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) alpha-1)


(Rattus norvegicus (Rat))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
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



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]RO15-1788 from recombinant rat GABAalpha1 receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3


(Rattus norvegicus)
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
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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15n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]RO15-1788 from recombinant rat GABAalpha3 receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
GABA A receptor alpha-2/beta-2/gamma-2


(Rattus norvegicus (Rat))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
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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20n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]RO15-1788 from recombinant rat GABAalpha2 receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) alpha-1)


(Rattus norvegicus (Rat))
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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27n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]RO15-1788 from recombinant rat GABAalpha1 receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
GABA A receptor alpha-2/beta-2/gamma-2


(Rattus norvegicus (Rat))
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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156n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]RO15-1788 from recombinant rat GABAalpha2 receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3


(Rattus norvegicus)
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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383n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]RO15-1788 from recombinant rat GABAalpha3 receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
GABA A receptor alpha-5/beta-3/gamma-2


(RAT)
BDBM50232200
PNG
(CHEMBL4081736)
Show SMILES O=c1c(c[nH]c2c(cnn12)-c1ccccn1)-c1ccsc1
Show InChI InChI=1S/C15H10N4OS/c20-15-11(10-4-6-21-9-10)7-17-14-12(8-18-19(14)15)13-3-1-2-5-16-13/h1-9,17H
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740n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]RO15-1788 from recombinant rat GABAalpha5 receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
GABA A receptor alpha-2/beta-2/gamma-2


(Rattus norvegicus (Rat))
BDBM50232200
PNG
(CHEMBL4081736)
Show SMILES O=c1c(c[nH]c2c(cnn12)-c1ccccn1)-c1ccsc1
Show InChI InChI=1S/C15H10N4OS/c20-15-11(10-4-6-21-9-10)7-17-14-12(8-18-19(14)15)13-3-1-2-5-16-13/h1-9,17H
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927n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]RO15-1788 from recombinant rat GABAalpha2 receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
GABA A receptor alpha-5/beta-3/gamma-2


(RAT)
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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>1.00E+4n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Displacement of [3H]RO15-1788 from recombinant rat GABAalpha5 receptor expressed in HEK293 cells after 1 hr


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM5413
PNG
(1-(2-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin...)
Show SMILES C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccsc1
Show InChI InChI=1S/C23H24N4OS/c1-2-9-26(10-3-1)11-12-28-21-6-4-18(5-7-21)20-14-24-23-22(15-25-27(23)16-20)19-8-13-29-17-19/h4-8,13-17H,1-3,9-12H2
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n/an/a 3n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM5409
PNG
(4-(2-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin...)
Show SMILES C(CN1CCOCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccsc1
Show InChI InChI=1S/C22H22N4O2S/c1-3-20(28-11-8-25-6-9-27-10-7-25)4-2-17(1)19-13-23-22-21(14-24-26(22)15-19)18-5-12-29-16-18/h1-5,12-16H,6-11H2
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n/an/a 4n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM5410
PNG
(4-(2-(4-(3-phenylpyrazolo[1,5- a]pyrimidin-6-yl)ph...)
Show SMILES C(CN1CCOCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccccc1
Show InChI InChI=1S/C24H24N4O2/c1-2-4-20(5-3-1)23-17-26-28-18-21(16-25-24(23)28)19-6-8-22(9-7-19)30-15-12-27-10-13-29-14-11-27/h1-9,16-18H,10-15H2
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n/an/a 9n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50102311
PNG
(3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6...)
Show SMILES Cc1cnc2c(c(nn2c1C)-c1ccc(cc1)S(C)(=O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C21H18FN3O2S/c1-13-12-23-21-19(15-4-8-17(22)9-5-15)20(24-25(21)14(13)2)16-6-10-18(11-7-16)28(3,26)27/h4-12H,1-3H3
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n/an/a 12n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of human 143.98.2 cell derived COX2 assessed as reduction in PGE2 level using arachidonic acid as substrate pretreated for 15 mins followe...


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM5413
PNG
(1-(2-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin...)
Show SMILES C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccsc1
Show InChI InChI=1S/C23H24N4OS/c1-2-9-26(10-3-1)11-12-28-21-6-4-18(5-7-21)20-14-24-23-22(15-25-27(23)16-20)19-8-13-29-17-19/h4-8,13-17H,1-3,9-12H2
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n/an/a 18n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate by ECMA


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50232192
PNG
(CHEMBL4082186)
Show SMILES COc1ccc(cc1)-c1cnn2cc(cnc12)-c1ccsc1
Show InChI InChI=1S/C17H13N3OS/c1-21-15-4-2-12(3-5-15)16-9-19-20-10-14(8-18-17(16)20)13-6-7-22-11-13/h2-11H,1H3
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n/an/a 19n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM5409
PNG
(4-(2-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin...)
Show SMILES C(CN1CCOCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccsc1
Show InChI InChI=1S/C22H22N4O2S/c1-3-20(28-11-8-25-6-9-27-10-7-25)4-2-17(1)19-13-23-22-21(14-24-26(22)15-19)18-5-12-29-16-18/h1-5,12-16H,6-11H2
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n/an/a 22n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate by ECMA


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50232184
PNG
(CHEMBL4081227)
Show SMILES c1cc(cs1)-c1cnc2c(cnn2c1)-c1ccncc1
Show InChI InChI=1S/C15H10N4S/c1-4-16-5-2-11(1)14-8-18-19-9-13(7-17-15(14)19)12-3-6-20-10-12/h1-10H
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n/an/a 24n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM5410
PNG
(4-(2-(4-(3-phenylpyrazolo[1,5- a]pyrimidin-6-yl)ph...)
Show SMILES C(CN1CCOCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccccc1
Show InChI InChI=1S/C24H24N4O2/c1-2-4-20(5-3-1)23-17-26-28-18-21(16-25-24(23)28)19-6-8-22(9-7-19)30-15-12-27-10-13-29-14-11-27/h1-9,16-18H,10-15H2
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n/an/a 32n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate by ECMA


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM5430
PNG
(4-[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-y...)
Show SMILES COc1ccc(cc1)-c1cnn2cc(cnc12)-c1ccncc1
Show InChI InChI=1S/C18H14N4O/c1-23-16-4-2-14(3-5-16)17-11-21-22-12-15(10-20-18(17)22)13-6-8-19-9-7-13/h2-12H,1H3
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n/an/a 37n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM5417
PNG
(4-[6-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]p...)
Show SMILES c1nn2cc(cnc2c1-c1ccncc1)-c1ccncc1
Show InChI InChI=1S/C16H11N5/c1-5-17-6-2-12(1)14-9-19-16-15(10-20-21(16)11-14)13-3-7-18-8-4-13/h1-11H
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n/an/a 224n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50102311
PNG
(3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6...)
Show SMILES Cc1cnc2c(c(nn2c1C)-c1ccc(cc1)S(C)(=O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C21H18FN3O2S/c1-13-12-23-21-19(15-4-8-17(22)9-5-15)20(24-25(21)14(13)2)16-6-10-18(11-7-16)28(3,26)27/h4-12H,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of human U-937 cell derived COX1 assessed as reduction in PGE2 level using arachidonic acid as substrate pretreated for 15 mins followed b...


Eur J Med Chem 126: 298-352 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.019
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%