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Compile Data Set for Download or QSAR

Found 122 hits with Last Name = 'arora' and Initial = 's'   
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
Delta-type opioid receptor


(MOUSE)
BDBM50190362
PNG
(1-{3-[4-(tert-butyl) phenyl]-5-N,N-dimethylaminome...)
Show SMILES CN(C)Cc1nnc(-c2ccc(cc2)C(C)(C)C)n1-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-23-22-19(14-24(4)5)25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3
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460n/an/an/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50190374
PNG
(1-{3-[3-(tert-butyl) phenyl]-5-N,N-dimethylaminome...)
Show SMILES CN(C)Cc1nnc(-c2cccc(c2)C(C)(C)C)n1-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-6-8-15(12-16)20-23-22-19(14-24(4)5)25(20)17-10-7-11-18(26)13-17/h6-13,26H,14H2,1-5H3
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2.60E+3n/an/an/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50190362
PNG
(1-{3-[4-(tert-butyl) phenyl]-5-N,N-dimethylaminome...)
Show SMILES CN(C)Cc1nnc(-c2ccc(cc2)C(C)(C)C)n1-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-23-22-19(14-24(4)5)25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50190374
PNG
(1-{3-[3-(tert-butyl) phenyl]-5-N,N-dimethylaminome...)
Show SMILES CN(C)Cc1nnc(-c2cccc(c2)C(C)(C)C)n1-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-6-8-15(12-16)20-23-22-19(14-24(4)5)25(20)17-10-7-11-18(26)13-17/h6-13,26H,14H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50190374
PNG
(1-{3-[3-(tert-butyl) phenyl]-5-N,N-dimethylaminome...)
Show SMILES CN(C)Cc1nnc(-c2cccc(c2)C(C)(C)C)n1-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-6-8-15(12-16)20-23-22-19(14-24(4)5)25(20)17-10-7-11-18(26)13-17/h6-13,26H,14H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50190362
PNG
(1-{3-[4-(tert-butyl) phenyl]-5-N,N-dimethylaminome...)
Show SMILES CN(C)Cc1nnc(-c2ccc(cc2)C(C)(C)C)n1-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-23-22-19(14-24(4)5)25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50039029
PNG
((+)-4-((alpha R)-((2S,5R)-4-allyl-2,5-dimethylpipe...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM195608
PNG
(CPI-455)
Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1
Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3
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n/an/a 3n/an/an/an/a7.0n/a



Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27615
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyrazin-3...)
Show SMILES Fc1c(Cc2n[nH]c3nccnc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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n/an/a 3n/a>25n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27614
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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n/an/a 3n/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27614
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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n/an/a 3n/a 4n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27613
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)
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n/an/a 5n/a 2n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Delta-type opioid receptor


(MOUSE)
BDBM50304075
PNG
(3-(5-(4-tert-butylphenyl)-3-((dimethylamino)methyl...)
Show SMILES CN(C)Cc1nc(-c2ccc(cc2)C(C)(C)C)n(n1)-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-22-19(14-24(4)5)23-25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3
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n/an/a 5.80n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27611
PNG
(3-[6-bromo-2-fluoro-3-({6-methyl-7-oxo-1H,6H,7H-py...)
Show SMILES Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)[nH]nc2c1=O
Show InChI InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)
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n/an/a 8n/a 4n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27612
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3ncccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-4-3-12(8-17-15-2-1-5-25-20(15)27-26-17)18(23)19(16)28-14-7-11(10-24)6-13(22)9-14/h1-7,9H,8H2,(H,25,26,27)
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n/an/a 8n/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27613
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)
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n/an/a 9n/a 18n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM195608
PNG
(CPI-455)
Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1
Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3
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n/an/a 10n/an/an/an/a7.0n/a



Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27611
PNG
(3-[6-bromo-2-fluoro-3-({6-methyl-7-oxo-1H,6H,7H-py...)
Show SMILES Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)[nH]nc2c1=O
Show InChI InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)
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n/an/a 12n/a 97n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27615
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyrazin-3...)
Show SMILES Fc1c(Cc2n[nH]c3nccnc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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n/an/a 14n/a>100n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM195608
PNG
(CPI-455)
Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1
Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3
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n/an/a 14n/an/an/an/a7.0n/a



Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27609
PNG
(3-{[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluoroph...)
Show SMILES Fc1c(Cc2n[nH]c3c(cccc23)C#N)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C22H11BrClFN4O/c23-18-5-4-13(8-19-17-3-1-2-14(11-27)21(17)29-28-19)20(25)22(18)30-16-7-12(10-26)6-15(24)9-16/h1-7,9H,8H2,(H,28,29)
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n/an/a 15n/a 53n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM195608
PNG
(CPI-455)
Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1
Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3
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n/an/a 20n/an/an/an/a7.0n/a



Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM195610
PNG
(KDM inhibitor, 3)
Show SMILES CCc1c(C)[nH]c2c(cnn2c1=O)C#N
Show InChI InChI=1S/C10H10N4O/c1-3-8-6(2)13-9-7(4-11)5-12-14(9)10(8)15/h5,13H,3H2,1-2H3
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Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27610
PNG
(3-{3-[(7-amino-1H-indazol-3-yl)methyl]-6-bromo-2-f...)
Show SMILES Nc1cccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)n[nH]c12
Show InChI InChI=1S/C21H13BrClFN4O/c22-16-5-4-12(8-18-15-2-1-3-17(26)20(15)28-27-18)19(24)21(16)29-14-7-11(10-25)6-13(23)9-14/h1-7,9H,8,26H2,(H,27,28)
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n/an/a 22n/a 84n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27609
PNG
(3-{[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluoroph...)
Show SMILES Fc1c(Cc2n[nH]c3c(cccc23)C#N)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C22H11BrClFN4O/c23-18-5-4-13(8-19-17-3-1-2-14(11-27)21(17)29-28-19)20(25)22(18)30-16-7-12(10-26)6-15(24)9-16/h1-7,9H,8H2,(H,28,29)
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n/an/a 24n/a 5n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27610
PNG
(3-{3-[(7-amino-1H-indazol-3-yl)methyl]-6-bromo-2-f...)
Show SMILES Nc1cccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)n[nH]c12
Show InChI InChI=1S/C21H13BrClFN4O/c22-16-5-4-12(8-18-15-2-1-3-17(26)20(15)28-27-18)19(24)21(16)29-14-7-11(10-25)6-13(23)9-14/h1-7,9H,8,26H2,(H,27,28)
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n/an/a 24n/a 8n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...


J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Delta-type opioid receptor


(MOUSE)
BDBM50304084
PNG
(3-(2-(3-tert-Butylphenyl)-5-((dimethylamino)methyl...)
Show SMILES CN(C)Cc1nc(-c2cccc(O)c2)n(n1)-c1cccc(c1)C(C)(C)C
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-7-10-17(13-16)25-20(15-8-6-11-18(26)12-15)22-19(23-25)14-24(4)5/h6-13,26H,14H2,1-5H3
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n/an/a 29n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50304084
PNG
(3-(2-(3-tert-Butylphenyl)-5-((dimethylamino)methyl...)
Show SMILES CN(C)Cc1nc(-c2cccc(O)c2)n(n1)-c1cccc(c1)C(C)(C)C
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-7-10-17(13-16)25-20(15-8-6-11-18(26)12-15)22-19(23-25)14-24(4)5/h6-13,26H,14H2,1-5H3
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n/an/a 46n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50304082
PNG
(3-(5-(3-tert-Butylphenyl)-3-((dimethylamino)methyl...)
Show SMILES CN(C)Cc1nc(-c2cccc(c2)C(C)(C)C)n(n1)-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-6-8-15(12-16)20-22-19(14-24(4)5)23-25(20)17-10-7-11-18(26)13-17/h6-13,26H,14H2,1-5H3
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n/an/a 49n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM195609
PNG
(CPI-4203)
Show SMILES CCc1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1C
Show InChI InChI=1S/C16H14N4O/c1-3-12-14(13-7-5-4-6-10(13)2)19-15-11(8-17)9-18-20(15)16(12)21/h4-7,9,19H,3H2,1-2H3
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n/an/a 77n/an/an/an/a7.0n/a



Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50304076
PNG
(3-(2-(4-tert-Butylphenyl)-5-((dimethylamino)methyl...)
Show SMILES CN(C)Cc1nc(-c2cccc(O)c2)n(n1)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-11-17(12-10-16)25-20(15-7-6-8-18(26)13-15)22-19(23-25)14-24(4)5/h6-13,26H,14H2,1-5H3
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n/an/a 121n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM60875
PNG
(3-((6-(4,5-Dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(...)
Show SMILES OC(=O)CCNc1cc(nc(n1)-c1ccccn1)N1CCc2ccccc2CC1
Show InChI InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
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n/an/a 210n/an/an/an/an/an/a



Genentech Inc



Assay Description
TR-FRET assays similar to those described above for KDM5 enzymes were carried out with full-length KDM2B, KDM3B, KDM4C, KDM6A and KDM7B.


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(MOUSE)
BDBM50304084
PNG
(3-(2-(3-tert-Butylphenyl)-5-((dimethylamino)methyl...)
Show SMILES CN(C)Cc1nc(-c2cccc(O)c2)n(n1)-c1cccc(c1)C(C)(C)C
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-7-10-17(13-16)25-20(15-8-6-11-18(26)12-15)22-19(23-25)14-24(4)5/h6-13,26H,14H2,1-5H3
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n/an/a 245n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM195609
PNG
(CPI-4203)
Show SMILES CCc1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1C
Show InChI InChI=1S/C16H14N4O/c1-3-12-14(13-7-5-4-6-10(13)2)19-15-11(8-17)9-18-20(15)16(12)21/h4-7,9,19H,3H2,1-2H3
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n/an/a 248n/an/an/an/a7.0n/a



Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50304083
PNG
(3-(3-((Dimethylamino)methyl)-5-(2,4-dimethylphenyl...)
Show SMILES CN(C)Cc1nc(-c2ccc(C)cc2C)n(n1)-c1cccc(O)c1
Show InChI InChI=1S/C19H22N4O/c1-13-8-9-17(14(2)10-13)19-20-18(12-22(3)4)21-23(19)15-6-5-7-16(24)11-15/h5-11,24H,12H2,1-4H3
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n/an/a 273n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50304082
PNG
(3-(5-(3-tert-Butylphenyl)-3-((dimethylamino)methyl...)
Show SMILES CN(C)Cc1nc(-c2cccc(c2)C(C)(C)C)n(n1)-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-6-8-15(12-16)20-22-19(14-24(4)5)23-25(20)17-10-7-11-18(26)13-17/h6-13,26H,14H2,1-5H3
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n/an/a 341n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50304083
PNG
(3-(3-((Dimethylamino)methyl)-5-(2,4-dimethylphenyl...)
Show SMILES CN(C)Cc1nc(-c2ccc(C)cc2C)n(n1)-c1cccc(O)c1
Show InChI InChI=1S/C19H22N4O/c1-13-8-9-17(14(2)10-13)19-20-18(12-22(3)4)21-23(19)15-6-5-7-16(24)11-15/h5-11,24H,12H2,1-4H3
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n/an/a 351n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM195609
PNG
(CPI-4203)
Show SMILES CCc1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1C
Show InChI InChI=1S/C16H14N4O/c1-3-12-14(13-7-5-4-6-10(13)2)19-15-11(8-17)9-18-20(15)16(12)21/h4-7,9,19H,3H2,1-2H3
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n/an/a 397n/an/an/an/a7.0n/a



Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C (KDM4C)


(Homo sapiens (Human))
BDBM195610
PNG
(KDM inhibitor, 3)
Show SMILES CCc1c(C)[nH]c2c(cnn2c1=O)C#N
Show InChI InChI=1S/C10H10N4O/c1-3-8-6(2)13-9-7(4-11)5-12-14(9)10(8)15/h5,13H,3H2,1-2H3
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n/an/a 620n/an/an/an/a7.5n/a



Genentech Inc



Assay Description
High-throughput MS assays were carried out using truncated KDM4C in 384-well V-bottom polypropylene plates (Greiner, Inc.). His-tagged recombinant KD...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50304076
PNG
(3-(2-(4-tert-Butylphenyl)-5-((dimethylamino)methyl...)
Show SMILES CN(C)Cc1nc(-c2cccc(O)c2)n(n1)-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-11-17(12-10-16)25-20(15-7-6-8-18(26)13-15)22-19(23-25)14-24(4)5/h6-13,26H,14H2,1-5H3
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n/an/a 760n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50304078
PNG
((1-(3-tert-Butylphenyl)-5-(3-methoxyphenyl)-1H-1,2...)
Show SMILES COc1cccc(c1)-c1nc(CN(C)C)nn1-c1cccc(c1)C(C)(C)C
Show InChI InChI=1S/C22H28N4O/c1-22(2,3)17-10-8-11-18(14-17)26-21(23-20(24-26)15-25(4)5)16-9-7-12-19(13-16)27-6/h7-14H,15H2,1-6H3
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n/an/a 1.14E+3n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM60875
PNG
(3-((6-(4,5-Dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(...)
Show SMILES OC(=O)CCNc1cc(nc(n1)-c1ccccn1)N1CCc2ccccc2CC1
Show InChI InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
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n/an/a 1.20E+3n/an/an/an/a7.0n/a



Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM195609
PNG
(CPI-4203)
Show SMILES CCc1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1C
Show InChI InChI=1S/C16H14N4O/c1-3-12-14(13-7-5-4-6-10(13)2)19-15-11(8-17)9-18-20(15)16(12)21/h4-7,9,19H,3H2,1-2H3
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n/an/a 1.50E+3n/an/an/an/a7.0n/a



Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50304075
PNG
(3-(5-(4-tert-butylphenyl)-3-((dimethylamino)methyl...)
Show SMILES CN(C)Cc1nc(-c2ccc(cc2)C(C)(C)C)n(n1)-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-22-19(14-24(4)5)23-25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3
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n/an/a 1.71E+3n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Inhibition of 5HT7 receptor


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C (KDM4C)


(Homo sapiens (Human))
BDBM195608
PNG
(CPI-455)
Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1
Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3
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n/an/a 2.00E+3n/an/an/an/a7.5n/a



Genentech Inc



Assay Description
High-throughput MS assays were carried out using truncated KDM4C in 384-well V-bottom polypropylene plates (Greiner, Inc.). His-tagged recombinant KD...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50304081
PNG
((5-(3-tert-Butylphenyl)-1-(3-methoxyphenyl)-1H-1,2...)
Show SMILES COc1cccc(c1)-n1nc(CN(C)C)nc1-c1cccc(c1)C(C)(C)C
Show InChI InChI=1S/C22H28N4O/c1-22(2,3)17-10-7-9-16(13-17)21-23-20(15-25(4)5)24-26(21)18-11-8-12-19(14-18)27-6/h7-14H,15H2,1-6H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50304080
PNG
((5-(4-tert-Butylphenyl)-1-(3-methoxyphenyl)-1H-1,2...)
Show SMILES COc1cccc(c1)-n1nc(CN(C)C)nc1-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H28N4O/c1-22(2,3)17-12-10-16(11-13-17)21-23-20(15-25(4)5)24-26(21)18-8-7-9-19(14-18)27-6/h7-14H,15H2,1-6H3
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n/an/a 2.31E+3n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50304083
PNG
(3-(3-((Dimethylamino)methyl)-5-(2,4-dimethylphenyl...)
Show SMILES CN(C)Cc1nc(-c2ccc(C)cc2C)n(n1)-c1cccc(O)c1
Show InChI InChI=1S/C19H22N4O/c1-13-8-9-17(14(2)10-13)19-20-18(12-22(3)4)21-23(19)15-6-5-7-16(24)11-15/h5-11,24H,12H2,1-4H3
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n/an/a 2.44E+3n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50304082
PNG
(3-(5-(3-tert-Butylphenyl)-3-((dimethylamino)methyl...)
Show SMILES CN(C)Cc1nc(-c2cccc(c2)C(C)(C)C)n(n1)-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-6-8-15(12-16)20-22-19(14-24(4)5)23-25(20)17-10-7-11-18(26)13-17/h6-13,26H,14H2,1-5H3
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n/an/a 2.45E+3n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Displacement of [3H]bremazocine from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 17: 6442-50 (2009)


Article DOI: 10.1016/j.bmc.2009.07.007
BindingDB Entry DOI: 10.7270/Q2QZ2B14
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM60875
PNG
(3-((6-(4,5-Dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(...)
Show SMILES OC(=O)CCNc1cc(nc(n1)-c1ccccn1)N1CCc2ccccc2CC1
Show InChI InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
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n/an/a 2.90E+3n/an/an/an/a7.0n/a



Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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