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Compile Data Set for Download or QSAR

Found 374 hits with Last Name = 'leung' and Initial = 'c'   
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
Aromatase


(Homo sapiens (Human))
BDBM50024544
PNG
(3-Octyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione...)
Show SMILES CCCCCCCCC1(CCC(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C18H26N2O2/c1-2-3-4-5-6-7-11-18(15-9-13-19-14-10-15)12-8-16(21)20-17(18)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,20,21,22)
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90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with androstenedione


J Med Chem 30: 1550-4 (1987)


BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50015983
PNG
((S)-3-Ethyl-1-octyl-4,5-dihydro-3H-[3,4']bipyridin...)
Show SMILES CCCCCCCCN1C(=O)CCC(CC)(C1=O)c1ccncc1
Show InChI InChI=1S/C20H30N2O2/c1-3-5-6-7-8-9-16-22-18(23)10-13-20(4-2,19(22)24)17-11-14-21-15-12-17/h11-12,14-15H,3-10,13,16H2,1-2H3
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120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with testosterone


J Med Chem 30: 1550-4 (1987)


BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50024544
PNG
(3-Octyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione...)
Show SMILES CCCCCCCCC1(CCC(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C18H26N2O2/c1-2-3-4-5-6-7-11-18(15-9-13-19-14-10-15)12-8-16(21)20-17(18)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,20,21,22)
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with androstenedione


J Med Chem 30: 1550-4 (1987)


BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50015983
PNG
((S)-3-Ethyl-1-octyl-4,5-dihydro-3H-[3,4']bipyridin...)
Show SMILES CCCCCCCCN1C(=O)CCC(CC)(C1=O)c1ccncc1
Show InChI InChI=1S/C20H30N2O2/c1-3-5-6-7-8-9-16-22-18(23)10-13-20(4-2,19(22)24)17-11-14-21-15-12-17/h11-12,14-15H,3-10,13,16H2,1-2H3
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480n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with androstenedione


J Med Chem 30: 1550-4 (1987)


BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase Cytochrome P450 19A1


J Med Chem 26: 50-4 (1983)


BindingDB Entry DOI: 10.7270/Q2V125CG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase


(Homo sapiens (Human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) for Cytochrome P450 19A1


J Med Chem 28: 200-4 (1985)


BindingDB Entry DOI: 10.7270/Q2WM1FK8
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human placental cytochrome P450 19A1


J Med Chem 30: 1550-4 (1987)


BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50015985
PNG
(3-Ethyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)
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1.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with androstenedione


J Med Chem 30: 1550-4 (1987)


BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50015985
PNG
(3-Ethyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)
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1.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) for Cytochrome P450 19A1


J Med Chem 28: 200-4 (1985)


BindingDB Entry DOI: 10.7270/Q2WM1FK8
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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1.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with androstenedione


J Med Chem 30: 1550-4 (1987)


BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50015985
PNG
(3-Ethyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccncc1
Show InChI InChI=1S/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)
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1.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human placental cytochrome P450 19A1 with androstenedione


J Med Chem 30: 1550-4 (1987)


BindingDB Entry DOI: 10.7270/Q2GM869Q
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50548231
PNG
(CHEMBL4753599)
Show SMILES [#6]C([#6])([#6])[#8]-[#6](=O)-[#7]-[#6]-[#6]-n1[se;v2]c2ccccc2c1=O
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1.70E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild type N-terminal His6-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21 assessed as inhibition constant using n...


Citation and Details

Article DOI: 10.1016/j.ejmech.2018.06.007
BindingDB Entry DOI: 10.7270/Q2SB49CC
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/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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n/an/a 3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G protein-coupled receptor kinase 6


(Homo sapiens (Human))
BDBM50566950
PNG
(CHEMBL4852125)
Show SMILES CCc1cc(Nc2nc(N[C@@H](C)c3ccc(Cl)cn3)nc3cccc(OC)c23)n[nH]1 |r|
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n/an/a 3.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintil...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
G protein-coupled receptor kinase 6


(Homo sapiens (Human))
BDBM50566949
PNG
(CHEMBL4877302)
Show SMILES CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1
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n/an/a 3.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GRK6 using casein as substrate in presence of [gamma33P]ATP by radiometric hotspot kinase assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM50609278
PNG
(CHEMBL5272926)
Show SMILES CCCCCCCN(C)Cc1ccc(cc1)-c1[nH]c2c(cnn2c(=O)c1C(C)C)C#N
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n/an/a 4.40n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM50158830
PNG
(CHEMBL3785583)
Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1cnn(c1)C(C)(C)C
Show InChI InChI=1S/C17H20N6O/c1-10(2)13-14(12-8-19-22(9-12)17(3,4)5)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,21H,1-5H3
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n/an/a 4.70n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 5.20n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G protein-coupled receptor kinase 6


(Homo sapiens (Human))
BDBM50566953
PNG
(CHEMBL4860332)
Show SMILES CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(C)c23)n[nH]1
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintil...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 6n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rhodopsin kinase GRK7


(Homo sapiens (Human))
BDBM50566949
PNG
(CHEMBL4877302)
Show SMILES CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1
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n/an/a 6.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length human GRK7 using casein as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counti...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM50481825
PNG
(CHEMBL5277258)
Show SMILES NS(=O)(=O)c1ccc(C\N=C\c2ccccc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C14H13N3O4S/c15-22(20,21)13-7-5-11(6-8-13)9-16-10-12-3-1-2-4-14(12)17(18)19/h1-8,10H,9H2,(H2,15,20,21)/b16-10+
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n/an/a 7n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G protein-coupled receptor kinase 6


(Homo sapiens (Human))
BDBM50566946
PNG
(CHEMBL4854871)
Show SMILES CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1 |r|
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n/an/a 7.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintil...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
G protein-coupled receptor kinase 6


(Homo sapiens (Human))
BDBM50566949
PNG
(CHEMBL4877302)
Show SMILES CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1
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TBA

Assay Description
Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintil...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
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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TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G protein-coupled receptor kinase 6


(Homo sapiens (Human))
BDBM50566923
PNG
(CHEMBL4855000)
Show SMILES CCc1cc(Nc2nc(NCCc3ccccc3)nc3cccc(OC)c23)n[nH]1
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TBA

Assay Description
Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintil...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM50481825
PNG
(CHEMBL5277258)
Show SMILES NS(=O)(=O)c1ccc(C\N=C\c2ccccc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C14H13N3O4S/c15-22(20,21)13-7-5-11(6-8-13)9-16-10-12-3-1-2-4-14(12)17(18)19/h1-8,10H,9H2,(H2,15,20,21)/b16-10+
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50443050
PNG
(CHEMBL3087938)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc(cc1)C1CC1(F)F)P(O)(O)=O
Show InChI InChI=1S/C16H15F2N3O6P2S/c17-16(18)6-11(16)8-1-3-9(4-2-8)12-5-10-13(19-7-20-14(10)30-12)21-15(28(22,23)24)29(25,26)27/h1-5,7,11,15H,6H2,(H,19,20,21)(H2,22,23,24)(H2,25,26,27)
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n/an/a 11n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 11n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analy...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G protein-coupled receptor kinase 6


(Homo sapiens (Human))
BDBM50566951
PNG
(CHEMBL4875929)
Show SMILES CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(C)c23)n[nH]1 |r|
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TBA

Assay Description
Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintil...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50566915
PNG
(CHEMBL4848826)
Show SMILES CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc3ccccc23)n[nH]1 |r|
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TBA

Assay Description
Inhibition of recombinant full length human Aurora A using LRRASLG as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric sci...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
G protein-coupled receptor kinase 5


(Homo sapiens (Human))
BDBM50566949
PNG
(CHEMBL4877302)
Show SMILES CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1
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TBA

Assay Description
Inhibition of recombinant full length human GRK5 using casein as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counti...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
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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TBA



Citation and Details
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50443052
PNG
(CHEMBL3087936 | US11279719, Example C-13)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc(OC2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C16H17N3O7P2S/c20-27(21,22)16(28(23,24)25)19-14-12-7-13(29-15(12)18-8-17-14)9-1-3-10(4-2-9)26-11-5-6-11/h1-4,7-8,11,16H,5-6H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)
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n/an/a 14n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50443052
PNG
(CHEMBL3087936 | US11279719, Example C-13)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc(OC2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C16H17N3O7P2S/c20-27(21,22)16(28(23,24)25)19-14-12-7-13(29-15(12)18-8-17-14)9-1-3-10(4-2-9)26-11-5-6-11/h1-4,7-8,11,16H,5-6H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)
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n/an/a 14n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM50158830
PNG
(CHEMBL3785583)
Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1cnn(c1)C(C)(C)C
Show InChI InChI=1S/C17H20N6O/c1-10(2)13-14(12-8-19-22(9-12)17(3,4)5)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,21H,1-5H3
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TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rhodopsin kinase GRK7


(Homo sapiens (Human))
BDBM50566946
PNG
(CHEMBL4854871)
Show SMILES CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1 |r|
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TBA

Assay Description
Inhibition of recombinant full length human GRK7 using casein as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counti...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50443055
PNG
(CHEMBL3087933)
Show SMILES COc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C14H15N3O7P2S/c1-24-9-4-2-8(3-5-9)11-6-10-12(15-7-16-13(10)27-11)17-14(25(18,19)20)26(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
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n/an/a 15n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM50540061
PNG
(CHEMBL4637168)
Show SMILES CCOC(=O)c1c(O)c2ccncc2[nH]c1=O
Show InChI InChI=1S/C11H10N2O4/c1-2-17-11(16)8-9(14)6-3-4-12-5-7(6)13-10(8)15/h3-5H,2H2,1H3,(H2,13,14,15)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
G protein-coupled receptor kinase 6


(Homo sapiens (Human))
BDBM50566948
PNG
(CHEMBL4874424)
Show SMILES CCc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3cccc(OC)c23)n[nH]1
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TBA

Assay Description
Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintil...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50421094
PNG
(CHEMBL2088339)
Show SMILES OP(O)(=O)C(Nc1cncc(c1)-c1ccc(OC2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
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McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analy...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G protein-coupled receptor kinase 6


(Homo sapiens (Human))
BDBM50566946
PNG
(CHEMBL4854871)
Show SMILES CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1 |r|
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TBA

Assay Description
Inhibition of human GRK6 using casein as substrate in presence of [gamma33P]ATP by radiometric hotspot kinase assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
G protein-coupled receptor kinase 6


(Homo sapiens (Human))
BDBM50566947
PNG
(CHEMBL4847703)
Show SMILES CCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
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TBA

Assay Description
Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintil...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50421094
PNG
(CHEMBL2088339)
Show SMILES OP(O)(=O)C(Nc1cncc(c1)-c1ccc(OC2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
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n/an/a 18n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50421094
PNG
(CHEMBL2088339)
Show SMILES OP(O)(=O)C(Nc1cncc(c1)-c1ccc(OC2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
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McGill University

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM223320
PNG
(KDOAM-25)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(N)=O
Show InChI InChI=1S/C15H25N5O2/c1-4-20(8-7-19(2)3)14(21)11-17-10-13-9-12(15(16)22)5-6-18-13/h5-6,9,17H,4,7-8,10-11H2,1-3H3,(H2,16,22)
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n/an/a 19n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G protein-coupled receptor kinase 6


(Homo sapiens (Human))
BDBM50566922
PNG
(CHEMBL4876072)
Show SMILES CCc1cc(Nc2nc(NCCc3ccccc3)nc3cccc(F)c23)n[nH]1
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n/an/a 20n/an/an/an/an/an/a


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Assay Description
Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintil...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00506
BindingDB Entry DOI: 10.7270/Q20K2D97
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM50481821
PNG
(CHEMBL5277129)
Show SMILES COc1ccccc1\C=N\c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C14H14N2O3S/c1-19-14-5-3-2-4-11(14)10-16-12-6-8-13(9-7-12)20(15,17)18/h2-10H,1H3,(H2,15,17,18)/b16-10+
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Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50443054
PNG
(CHEMBL3087934 | US11279719, Example C-12)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc(cc1)C(F)(F)F)P(O)(O)=O
Show InChI InChI=1S/C14H12F3N3O6P2S/c15-14(16,17)8-3-1-7(2-4-8)10-5-9-11(18-6-19-12(9)29-10)20-13(27(21,22)23)28(24,25)26/h1-6,13H,(H,18,19,20)(H2,21,22,23)(H2,24,25,26)
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Article
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n/an/a 21n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
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