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Compile Data Set for Download or QSAR

Found 1350 hits with Last Name = 'ford' and Initial = 'jm'   
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
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488015
PNG
(CHEMBL2272685)
Show SMILES CN1CCN(Cc2cnc(Cl)s2)\C(=N/C#N)C1=O
Show InChI InChI=1S/C10H10ClN5OS/c1-15-2-3-16(8(9(15)17)14-6-12)5-7-4-13-10(11)18-7/h4H,2-3,5H2,1H3/b14-8-
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 4n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488014
PNG
(CHEMBL2272690)
Show SMILES CN1CCN(Cc2ccc(Cl)nc2)\C(=N\C#N)C1=O
Show InChI InChI=1S/C12H12ClN5O/c1-17-4-5-18(11(12(17)19)16-8-14)7-9-2-3-10(13)15-6-9/h2-3,6H,4-5,7H2,1H3/b16-11+
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 6n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488022
PNG
(CHEMBL2251976)
Show SMILES Clc1ccc(CN2CCN\C2=N/C#N)cn1
Show InChI InChI=1S/C10H10ClN5/c11-9-2-1-8(5-14-9)6-16-4-3-13-10(16)15-7-12/h1-2,5H,3-4,6H2,(H,13,15)
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 17n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50452361
PNG
(CHEMBL4218749)
Show SMILES COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC
Show InChI InChI=1S/C13H17NO/c15-13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h2,4,8-9,11,13,15H,1,3,5-7H2
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 280n/an/an/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Competitive inhibition of human CYP1A1 using 7-ethoxyresorufin as substrate

Bioorg Med Chem Lett 27: 5409-5414 (2017)


Article DOI: 10.1016/j.bmcl.2017.11.009
BindingDB Entry DOI: 10.7270/Q2MP55TT
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488017
PNG
(CHEMBL2272689)
Show SMILES Clc1ccc(CN2CCNC(=O)C2=O)cn1
Show InChI InChI=1S/C10H10ClN3O2/c11-8-2-1-7(5-13-8)6-14-4-3-12-9(15)10(14)16/h1-2,5H,3-4,6H2,(H,12,15)
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 400n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488024
PNG
(CHEMBL2272695)
Show SMILES Clc1ccc(CN2CCN\C(=N\C#N)C2=O)cn1
Show InChI InChI=1S/C11H10ClN5O/c12-9-2-1-8(5-15-9)6-17-4-3-14-10(11(17)18)16-7-13/h1-2,5H,3-4,6H2,(H,14,16)
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 441n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488016
PNG
(CHEMBL2272684)
Show SMILES CN1CCN(CC2CCOC2)\C(=N/C#N)C1=O
Show InChI InChI=1S/C11H16N4O2/c1-14-3-4-15(6-9-2-5-17-7-9)10(11(14)16)13-8-12/h9H,2-7H2,1H3/b13-10-
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 517n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488019
PNG
(CHEMBL2272691)
Show SMILES FC(F)(F)S(=O)(=O)\N=C1\NCCN(Cc2ccc(Cl)nc2)C1=O
Show InChI InChI=1S/C11H10ClF3N4O3S/c12-8-2-1-7(5-17-8)6-19-4-3-16-9(10(19)20)18-23(21,22)11(13,14)15/h1-2,5H,3-4,6H2,(H,16,18)
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 593n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488021
PNG
(CHEMBL2272694)
Show SMILES CO\N=C1\NCCN(Cc2ccc(Cl)nc2)C1=O
Show InChI InChI=1S/C11H13ClN4O2/c1-18-15-10-11(17)16(5-4-13-10)7-8-2-3-9(12)14-6-8/h2-3,6H,4-5,7H2,1H3,(H,13,15)
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 1.53E+3n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488026
PNG
(CHEMBL2272686)
Show SMILES Clc1ccc(CN2CCNC(=S)C2=O)cn1
Show InChI InChI=1S/C10H10ClN3OS/c11-8-2-1-7(5-13-8)6-14-4-3-12-9(16)10(14)15/h1-2,5H,3-4,6H2,(H,12,16)
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 1.78E+3n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488020
PNG
(CHEMBL2272693)
Show SMILES Cl.O\N=C1\NCCN(Cc2ccc(Cl)nc2)C1=O
Show InChI InChI=1S/C10H11ClN4O2/c11-8-2-1-7(5-13-8)6-15-4-3-12-9(14-17)10(15)16/h1-2,5,17H,3-4,6H2,(H,12,14)
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 3.34E+3n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488018
PNG
(CHEMBL2272688)
Show SMILES CN(C)C(=O)C(=N/C#N)\N(C)Cc1ccc(Cl)nc1
Show InChI InChI=1S/C12H14ClN5O/c1-17(2)12(19)11(16-8-14)18(3)7-9-4-5-10(13)15-6-9/h4-6H,7H2,1-3H3/b16-11+
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 3.83E+3n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488023
PNG
(CHEMBL2272692)
Show SMILES NC(=S)N\N=C1\NCCN(Cc2ccc(Cl)nc2)C1=O
Show InChI InChI=1S/C11H13ClN6OS/c12-8-2-1-7(5-15-8)6-18-4-3-14-9(10(18)19)16-17-11(13)20/h1-2,5H,3-4,6H2,(H,14,16)(H3,13,17,20)
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 3.92E+3n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488025
PNG
(CHEMBL2272687)
Show SMILES CN1C\C(=N/C#N)N(Cc2ccc(Cl)nc2)CC1=O
Show InChI InChI=1S/C12H12ClN5O/c1-17-6-11(16-8-14)18(7-12(17)19)5-9-2-3-10(13)15-4-9/h2-4H,5-7H2,1H3/b16-11+
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>1.00E+4n/an/an/an/an/an/an/an/a



Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha 5 subunit


(Musca domestica)		BDBM50488027
PNG
(CHEMBL2272683)
Show SMILES CN1CCN=C(N(Cc2ccc(Cl)nc2)C#N)C1=O |t:4|
Show InChI InChI=1S/C12H12ClN5O/c1-17-5-4-15-11(12(17)19)18(8-14)7-9-2-3-10(13)16-6-9/h2-3,6H,4-5,7H2,1H3
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Dow AgroSciences

Curated by ChEMBL


Assay Description
Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 1 hr by liquid scintillatio...

J Agric Food Chem 51: 3035-42 (2003)


Article DOI: 10.1021/jf021185r
BindingDB Entry DOI: 10.7270/Q2QJ7M6F
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50400601
PNG
(CHEMBL2203434)
Show SMILES CCN1CCC(CC1)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C27H34N6O4/c1-5-33-14-12-20(13-15-33)36-21-10-11-22(28-17-21)25(34)29-18-6-8-19(9-7-18)30-26(35)31-24-16-23(37-32-24)27(2,3)4/h6-11,16-17,20H,5,12-15H2,1-4H3,(H,29,34)(H2,30,31,32,35)
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of FLT3 phosphorylation in human MV4-11 cells

ACS Med Chem Lett 3: 997-1002 (2012)


Article DOI: 10.1021/ml300214g
BindingDB Entry DOI: 10.7270/Q22V2H9V
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50394785
PNG
(CHEMBL2163404)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCC(F)(F)C4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H29F2N9O2S/c1-17-13-22(34-33-17)31-24-21-3-2-10-38(21)35-26(32-24)41-20-6-4-19(5-7-20)30-23(39)15-36-11-8-18(14-36)25(40)37-12-9-27(28,29)16-37/h2-7,10,13,18H,8-9,11-12,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t18-/m1/s1
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Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50400602
PNG
(CHEMBL2206278)
Show SMILES CCN1C(C)(C)CC(CC1(C)C)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C31H42N6O4/c1-9-37-30(5,6)17-23(18-31(37,7)8)40-22-14-15-24(32-19-22)27(38)33-20-10-12-21(13-11-20)34-28(39)35-26-16-25(41-36-26)29(2,3)4/h10-16,19,23H,9,17-18H2,1-8H3,(H,33,38)(H2,34,35,36,39)
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KIT phosphorylation in human H526 cells

ACS Med Chem Lett 3: 997-1002 (2012)


Article DOI: 10.1021/ml300214g
BindingDB Entry DOI: 10.7270/Q22V2H9V
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50400600
PNG
(CHEMBL2206277)
Show SMILES CN1C(C)(C)CC(CC1(C)C)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C30H40N6O4/c1-28(2,3)24-15-25(35-40-24)34-27(38)33-20-11-9-19(10-12-20)32-26(37)23-14-13-21(18-31-23)39-22-16-29(4,5)36(8)30(6,7)17-22/h9-15,18,22H,16-17H2,1-8H3,(H,32,37)(H2,33,34,35,38)
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of FLT3 phosphorylation in human MV4-11 cells

ACS Med Chem Lett 3: 997-1002 (2012)


Article DOI: 10.1021/ml300214g
BindingDB Entry DOI: 10.7270/Q22V2H9V
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50394779
PNG
(CHEMBL2163394)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NC4CCCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C28H33N9O2S/c1-18-15-24(34-33-18)31-26-23-7-4-13-37(23)35-28(32-26)40-22-10-8-21(9-11-22)29-25(38)17-36-14-12-19(16-36)27(39)30-20-5-2-3-6-20/h4,7-11,13,15,19-20H,2-3,5-6,12,14,16-17H2,1H3,(H,29,38)(H,30,39)(H2,31,32,33,34,35)/t19-/m1/s1
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Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50400602
PNG
(CHEMBL2206278)
Show SMILES CCN1C(C)(C)CC(CC1(C)C)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C31H42N6O4/c1-9-37-30(5,6)17-23(18-31(37,7)8)40-22-14-15-24(32-19-22)27(38)33-20-10-12-21(13-11-20)34-28(39)35-26-16-25(41-36-26)29(2,3)4/h10-16,19,23H,9,17-18H2,1-8H3,(H,33,38)(H2,34,35,36,39)
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of FLT3 phosphorylation in human MV4-11 cells

ACS Med Chem Lett 3: 997-1002 (2012)


Article DOI: 10.1021/ml300214g
BindingDB Entry DOI: 10.7270/Q22V2H9V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394779
PNG
(CHEMBL2163394)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NC4CCCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C28H33N9O2S/c1-18-15-24(34-33-18)31-26-23-7-4-13-37(23)35-28(32-26)40-22-10-8-21(9-11-22)29-25(38)17-36-14-12-19(16-36)27(39)30-20-5-2-3-6-20/h4,7-11,13,15,19-20H,2-3,5-6,12,14,16-17H2,1H3,(H,29,38)(H,30,39)(H2,31,32,33,34,35)/t19-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394785
PNG
(CHEMBL2163404)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCC(F)(F)C4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H29F2N9O2S/c1-17-13-22(34-33-17)31-24-21-3-2-10-38(21)35-26(32-24)41-20-6-4-19(5-7-20)30-23(39)15-36-11-8-18(14-36)25(40)37-12-9-27(28,29)16-37/h2-7,10,13,18H,8-9,11-12,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t18-/m1/s1
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n/an/a 6.10n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394777
PNG
(CHEMBL2163387)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NC(C)(C)C)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H33N9O2S/c1-17-14-22(33-32-17)29-24-21-6-5-12-36(21)34-26(30-24)39-20-9-7-19(8-10-20)28-23(37)16-35-13-11-18(15-35)25(38)31-27(2,3)4/h5-10,12,14,18H,11,13,15-16H2,1-4H3,(H,28,37)(H,31,38)(H2,29,30,32,33,34)/t18-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394798
PNG
(CHEMBL2163408)
Show SMILES COCCO[C@@H]1CCN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C1 |r|
Show InChI InChI=1S/C25H30N8O3S/c1-17-14-22(30-29-17)27-24-21-4-3-10-33(21)31-25(28-24)37-20-7-5-18(6-8-20)26-23(34)16-32-11-9-19(15-32)36-13-12-35-2/h3-8,10,14,19H,9,11-13,15-16H2,1-2H3,(H,26,34)(H2,27,28,29,30,31)/t19-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50400601
PNG
(CHEMBL2203434)
Show SMILES CCN1CCC(CC1)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C27H34N6O4/c1-5-33-14-12-20(13-15-33)36-21-10-11-22(28-17-21)25(34)29-18-6-8-19(9-7-18)30-26(35)31-24-16-23(37-32-24)27(2,3)4/h6-11,16-17,20H,5,12-15H2,1-4H3,(H,29,34)(H2,30,31,32,35)
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n/an/a 6.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation in human MG63 cells

ACS Med Chem Lett 3: 997-1002 (2012)


Article DOI: 10.1021/ml300214g
BindingDB Entry DOI: 10.7270/Q22V2H9V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394786
PNG
(CHEMBL2163403)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H31N9O2S/c1-18-15-23(32-31-18)29-25-22-5-4-13-36(22)33-27(30-25)39-21-8-6-20(7-9-21)28-24(37)17-34-14-10-19(16-34)26(38)35-11-2-3-12-35/h4-9,13,15,19H,2-3,10-12,14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50400601
PNG
(CHEMBL2203434)
Show SMILES CCN1CCC(CC1)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C27H34N6O4/c1-5-33-14-12-20(13-15-33)36-21-10-11-22(28-17-21)25(34)29-18-6-8-19(9-7-18)30-26(35)31-24-16-23(37-32-24)27(2,3)4/h6-11,16-17,20H,5,12-15H2,1-4H3,(H,29,34)(H2,30,31,32,35)
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n/an/a 6.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of M-CSF-induced FK506 -fussed CSF1R phosphorylation expressed in HEK293 cells after 2 hrs by sandwich ELISA

ACS Med Chem Lett 3: 997-1002 (2012)


Article DOI: 10.1021/ml300214g
BindingDB Entry DOI: 10.7270/Q22V2H9V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394776
PNG
(CHEMBL2163388)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NCC(F)(F)F)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C25H26F3N9O2S/c1-15-11-20(34-33-15)31-22-19-3-2-9-37(19)35-24(32-22)40-18-6-4-17(5-7-18)30-21(38)13-36-10-8-16(12-36)23(39)29-14-25(26,27)28/h2-7,9,11,16H,8,10,12-14H2,1H3,(H,29,39)(H,30,38)(H2,31,32,33,34,35)/t16-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50400602
PNG
(CHEMBL2206278)
Show SMILES CCN1C(C)(C)CC(CC1(C)C)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C31H42N6O4/c1-9-37-30(5,6)17-23(18-31(37,7)8)40-22-14-15-24(32-19-22)27(38)33-20-10-12-21(13-11-20)34-28(39)35-26-16-25(41-36-26)29(2,3)4/h10-16,19,23H,9,17-18H2,1-8H3,(H,33,38)(H2,34,35,36,39)
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n/an/a 7.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation in human MG63 cells

ACS Med Chem Lett 3: 997-1002 (2012)


Article DOI: 10.1021/ml300214g
BindingDB Entry DOI: 10.7270/Q22V2H9V
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50400601
PNG
(CHEMBL2203434)
Show SMILES CCN1CCC(CC1)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C27H34N6O4/c1-5-33-14-12-20(13-15-33)36-21-10-11-22(28-17-21)25(34)29-18-6-8-19(9-7-18)30-26(35)31-24-16-23(37-32-24)27(2,3)4/h6-11,16-17,20H,5,12-15H2,1-4H3,(H,29,34)(H2,30,31,32,35)
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n/an/a 7.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KIT phosphorylation in human H526 cells

ACS Med Chem Lett 3: 997-1002 (2012)


Article DOI: 10.1021/ml300214g
BindingDB Entry DOI: 10.7270/Q22V2H9V
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50400600
PNG
(CHEMBL2206277)
Show SMILES CN1C(C)(C)CC(CC1(C)C)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C30H40N6O4/c1-28(2,3)24-15-25(35-40-24)34-27(38)33-20-11-9-19(10-12-20)32-26(37)23-14-13-21(18-31-23)39-22-16-29(4,5)36(8)30(6,7)17-22/h9-15,18,22H,16-17H2,1-8H3,(H,32,37)(H2,33,34,35,38)
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of KIT phosphorylation in human H526 cells

ACS Med Chem Lett 3: 997-1002 (2012)


Article DOI: 10.1021/ml300214g
BindingDB Entry DOI: 10.7270/Q22V2H9V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394794
PNG
(CHEMBL2163412)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)OC(C)(C)C)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C26H32N8O2S/c1-17-14-22(31-30-17)28-24-21-6-5-12-34(21)32-25(29-24)37-20-9-7-18(8-10-20)27-23(35)16-33-13-11-19(15-33)36-26(2,3)4/h5-10,12,14,19H,11,13,15-16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32)/t19-/m1/s1
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n/an/a 8.90n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394786
PNG
(CHEMBL2163403)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H31N9O2S/c1-18-15-23(32-31-18)29-25-22-5-4-13-36(22)33-27(30-25)39-21-8-6-20(7-9-21)28-24(37)17-34-14-10-19(16-34)26(38)35-11-2-3-12-35/h4-9,13,15,19H,2-3,10-12,14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50400600
PNG
(CHEMBL2206277)
Show SMILES CN1C(C)(C)CC(CC1(C)C)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C30H40N6O4/c1-28(2,3)24-15-25(35-40-24)34-27(38)33-20-11-9-19(10-12-20)32-26(37)23-14-13-21(18-31-23)39-22-16-29(4,5)36(8)30(6,7)17-22/h9-15,18,22H,16-17H2,1-8H3,(H,32,37)(H2,33,34,35,38)
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n/an/a 9.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta phosphorylation in human MG63 cells

ACS Med Chem Lett 3: 997-1002 (2012)


Article DOI: 10.1021/ml300214g
BindingDB Entry DOI: 10.7270/Q22V2H9V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394778
PNG
(CHEMBL2163395)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NC4CCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H31N9O2S/c1-17-14-23(33-32-17)30-25-22-6-3-12-36(22)34-27(31-25)39-21-9-7-20(8-10-21)28-24(37)16-35-13-11-18(15-35)26(38)29-19-4-2-5-19/h3,6-10,12,14,18-19H,2,4-5,11,13,15-16H2,1H3,(H,28,37)(H,29,38)(H2,30,31,32,33,34)/t18-/m1/s1
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n/an/a 9.30n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a 10n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay

Bioorg Med Chem Lett 27: 5409-5414 (2017)


Article DOI: 10.1016/j.bmcl.2017.11.009
BindingDB Entry DOI: 10.7270/Q2MP55TT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))		BDBM50394784
PNG
(CHEMBL2163389)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCCCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C28H33N9O2S/c1-19-16-24(33-32-19)30-26-23-6-5-14-37(23)34-28(31-26)40-22-9-7-21(8-10-22)29-25(38)18-35-15-11-20(17-35)27(39)36-12-3-2-4-13-36/h5-10,14,16,20H,2-4,11-13,15,17-18H2,1H3,(H,29,38)(H2,30,31,32,33,34)/t20-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50400602
PNG
(CHEMBL2206278)
Show SMILES CCN1C(C)(C)CC(CC1(C)C)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C31H42N6O4/c1-9-37-30(5,6)17-23(18-31(37,7)8)40-22-14-15-24(32-19-22)27(38)33-20-10-12-21(13-11-20)34-28(39)35-26-16-25(41-36-26)29(2,3)4/h10-16,19,23H,9,17-18H2,1-8H3,(H,33,38)(H2,34,35,36,39)
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n/an/a 10.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of M-CSF-induced FK506 -fussed CSF1R phosphorylation expressed in HEK293 cells after 2 hrs by sandwich ELISA

ACS Med Chem Lett 3: 997-1002 (2012)


Article DOI: 10.1021/ml300214g
BindingDB Entry DOI: 10.7270/Q22V2H9V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394789
PNG
(CHEMBL2163400)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)S(=O)C(C)(C)C)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C26H32N8O2S2/c1-17-14-22(31-30-17)28-24-21-6-5-12-34(21)32-25(29-24)37-19-9-7-18(8-10-19)27-23(35)16-33-13-11-20(15-33)38(36)26(2,3)4/h5-10,12,14,20H,11,13,15-16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32)/t20-,38?/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394799
PNG
(CHEMBL2163407)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)OCCO)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C24H28N8O3S/c1-16-13-21(29-28-16)26-23-20-3-2-9-32(20)30-24(27-23)36-19-6-4-17(5-7-19)25-22(34)15-31-10-8-18(14-31)35-12-11-33/h2-7,9,13,18,33H,8,10-12,14-15H2,1H3,(H,25,34)(H2,26,27,28,29,30)/t18-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50394783
PNG
(CHEMBL2163390)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCOCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H31N9O3S/c1-18-15-23(32-31-18)29-25-22-3-2-9-36(22)33-27(30-25)40-21-6-4-20(5-7-21)28-24(37)17-34-10-8-19(16-34)26(38)35-11-13-39-14-12-35/h2-7,9,15,19H,8,10-14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B-mediated histone H3 Ser10 phosphorylation in human HCT116 cells after 2 hrs by sandwich ELISA

J Med Chem 55: 3250-60 (2012)


Article DOI: 10.1021/jm201702g
BindingDB Entry DOI: 10.7270/Q2W0971F
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50352310
PNG
(CHEMBL1822637)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@@H](C[C@H]4CO)OC(C)(C)C)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H34N8O3S/c1-17-12-23(32-31-17)29-25-22-6-5-11-35(22)33-26(30-25)39-21-9-7-18(8-10-21)28-24(37)15-34-14-20(13-19(34)16-36)38-27(2,3)4/h5-12,19-20,36H,13-16H2,1-4H3,(H,28,37)(H2,29,30,31,32,33)/t19-,20+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells

Bioorg Med Chem Lett 21: 5296-300 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.027
BindingDB Entry DOI: 10.7270/Q20P10D8
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50400600
PNG
(CHEMBL2206277)
Show SMILES CN1C(C)(C)CC(CC1(C)C)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C30H40N6O4/c1-28(2,3)24-15-25(35-40-24)34-27(38)33-20-11-9-19(10-12-20)32-26(37)23-14-13-21(18-31-23)39-22-16-29(4,5)36(8)30(6,7)17-22/h9-15,18,22H,16-17H2,1-8H3,(H,32,37)(H2,33,34,35,38)
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of M-CSF-induced FK506 -fussed CSF1R phosphorylation expressed in HEK293 cells after 2 hrs by sandwich ELISA

ACS Med Chem Lett 3: 997-1002 (2012)


Article DOI: 10.1021/ml300214g
BindingDB Entry DOI: 10.7270/Q22V2H9V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50352329
PNG
(CHEMBL1822647)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)OC(C)(C)C)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C26H32N8O3S/c1-16-12-22(31-30-16)28-24-19-6-5-11-34(19)32-25(29-24)38-18-9-7-17(8-10-18)27-23(36)15-33-13-20(35)21(14-33)37-26(2,3)4/h5-12,20-21,35H,13-15H2,1-4H3,(H,27,36)(H2,28,29,30,31,32)/t20-,21-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells

Bioorg Med Chem Lett 21: 5296-300 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.027
BindingDB Entry DOI: 10.7270/Q20P10D8
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50452363
PNG
(CHEMBL4212722)
Show SMILES COc1cccc(\C=C\C(=O)c2ccncc2)c1
Show InChI InChI=1S/C14H20NO/c1-15-9-3-5-11-10-4-2-6-14(16)12(10)7-8-13(11)15/h3,5,9-10,12,14,16H,2,4,6-8H2,1H3/q+1
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n/an/a 20n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...

Bioorg Med Chem Lett 27: 5409-5414 (2017)


Article DOI: 10.1016/j.bmcl.2017.11.009
BindingDB Entry DOI: 10.7270/Q2MP55TT
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50452363
PNG
(CHEMBL4212722)
Show SMILES COc1cccc(\C=C\C(=O)c2ccncc2)c1
Show InChI InChI=1S/C14H20NO/c1-15-9-3-5-11-10-4-2-6-14(16)12(10)7-8-13(11)15/h3,5,9-10,12,14,16H,2,4,6-8H2,1H3/q+1
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n/an/a 20n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...

Bioorg Med Chem Lett 27: 5409-5414 (2017)


Article DOI: 10.1016/j.bmcl.2017.11.009
BindingDB Entry DOI: 10.7270/Q2MP55TT
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50452355
PNG
(CHEMBL2237710)
Show SMILES COc1ccc(\C=C\C(=O)c2ccncc2)c(OC)c1OC
Show InChI InChI=1S/C13H17NO/c15-10-5-3-9-4-6-13-11(12(9)8-10)2-1-7-14-13/h1-2,7,9-10,12,15H,3-6,8H2
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n/an/a 22n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate ad...

Bioorg Med Chem Lett 27: 5409-5414 (2017)


Article DOI: 10.1016/j.bmcl.2017.11.009
BindingDB Entry DOI: 10.7270/Q2MP55TT
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50352322
PNG
(CHEMBL1822654)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)OC4CCCC4)cc3)nn3cccc23)n[nH]1 |r|
Show InChI InChI=1S/C27H32N8O3S/c1-17-13-24(32-31-17)29-26-21-7-4-12-35(21)33-27(30-26)39-20-10-8-18(9-11-20)28-25(37)16-34-14-22(36)23(15-34)38-19-5-2-3-6-19/h4,7-13,19,22-23,36H,2-3,5-6,14-16H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t22-,23-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells

Bioorg Med Chem Lett 21: 5296-300 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.027
BindingDB Entry DOI: 10.7270/Q20P10D8
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50352324
PNG
(CHEMBL1822652)
Show SMILES CC(C)O[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O |r|
Show InChI InChI=1S/C25H30N8O3S/c1-15(2)36-21-13-32(12-20(21)34)14-23(35)26-17-6-8-18(9-7-17)37-25-28-24(19-5-4-10-33(19)31-25)27-22-11-16(3)29-30-22/h4-11,15,20-21,34H,12-14H2,1-3H3,(H,26,35)(H2,27,28,29,30,31)/t20-,21-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells

Bioorg Med Chem Lett 21: 5296-300 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.027
BindingDB Entry DOI: 10.7270/Q20P10D8
More data for this
Ligand-Target Pair
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