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Compile Data Set for Download or QSAR

Found 202 hits with Last Name = 'le borgne' and Initial = 'm'   
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 (CYP19)


(Homo sapiens (Human))
BDBM50179635
PNG
((+)-5-[(4-chlorophenyl)(1H-imidazol-1-yl)methyl]-1...)
Show SMILES Clc1ccc(cc1)C(c1ccc2[nH]ccc2c1)n1ccnc1
Show InChI InChI=1S/C18H14ClN3/c19-16-4-1-13(2-5-16)18(22-10-9-20-12-22)15-3-6-17-14(11-15)7-8-21-17/h1-12,18,21H
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n/an/a 9n/an/an/an/an/an/a



Nantes University

Curated by ChEMBL


Assay Description
Inhibition of CYP19


Bioorg Med Chem Lett 16: 1134-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.099
BindingDB Entry DOI: 10.7270/Q2B27TV6
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10015
PNG
(2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N
Show InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
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n/an/a 10n/an/an/an/an/an/a



Université de Nantes

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes


Bioorg Med Chem Lett 18: 4713-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.094
BindingDB Entry DOI: 10.7270/Q2HD7VF7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50262164
PNG
(CHEMBL469260 | rac-4-[(1H-imidazol-1-yl)(1H-indol-...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc2cc[nH]c2c1)n1ccnc1
Show InChI InChI=1S/C19H14N4/c20-12-14-1-3-16(4-2-14)19(23-10-9-21-13-23)17-6-5-15-7-8-22-18(15)11-17/h1-11,13,19,22H
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n/an/a 11.5n/an/an/an/an/an/a



Université de Nantes

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes


Bioorg Med Chem Lett 18: 4713-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.094
BindingDB Entry DOI: 10.7270/Q2HD7VF7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM13061
PNG
(4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitr...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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n/an/a 11.5n/an/an/an/an/an/a



Université de Nantes

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes


Bioorg Med Chem Lett 18: 4713-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.094
BindingDB Entry DOI: 10.7270/Q2HD7VF7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50179635
PNG
((+)-5-[(4-chlorophenyl)(1H-imidazol-1-yl)methyl]-1...)
Show SMILES Clc1ccc(cc1)C(c1ccc2[nH]ccc2c1)n1ccnc1
Show InChI InChI=1S/C18H14ClN3/c19-16-4-1-13(2-5-16)18(22-10-9-20-12-22)15-3-6-17-14(11-15)7-8-21-17/h1-12,18,21H
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n/an/a 15.3n/an/an/an/an/an/a



Nantes University

Curated by ChEMBL


Assay Description
Inhibition of CYP19


Bioorg Med Chem Lett 16: 1134-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.099
BindingDB Entry DOI: 10.7270/Q2B27TV6
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50262166
PNG
(4-[(1H-imidazol-1-yl)(1H-indol-4-yl)methyl]benzoni...)
Show SMILES N#Cc1ccc(cc1)C(c1cccc2[nH]ccc12)n1ccnc1
Show InChI InChI=1S/C19H14N4/c20-12-14-4-6-15(7-5-14)19(23-11-10-21-13-23)17-2-1-3-18-16(17)8-9-22-18/h1-11,13,19,22H
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n/an/a 18.7n/an/an/an/an/an/a



Université de Nantes

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes


Bioorg Med Chem Lett 18: 4713-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.094
BindingDB Entry DOI: 10.7270/Q2HD7VF7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50179639
PNG
(4-((1H-imidazol-1-yl)(1H-indol-5-yl)methyl)benzoni...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc2[nH]ccc2c1)n1ccnc1
Show InChI InChI=1S/C19H14N4/c20-12-14-1-3-15(4-2-14)19(23-10-9-21-13-23)17-5-6-18-16(11-17)7-8-22-18/h1-11,13,19,22H
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n/an/a 19.3n/an/an/an/an/an/a



Nantes University

Curated by ChEMBL


Assay Description
Inhibition of CYP19


Bioorg Med Chem Lett 16: 1134-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.099
BindingDB Entry DOI: 10.7270/Q2B27TV6
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50179639
PNG
(4-((1H-imidazol-1-yl)(1H-indol-5-yl)methyl)benzoni...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc2[nH]ccc2c1)n1ccnc1
Show InChI InChI=1S/C19H14N4/c20-12-14-1-3-15(4-2-14)19(23-10-9-21-13-23)17-5-6-18-16(11-17)7-8-22-18/h1-11,13,19,22H
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n/an/a 19.3n/an/an/an/an/an/a



Université de Nantes

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes


Bioorg Med Chem Lett 18: 4713-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.094
BindingDB Entry DOI: 10.7270/Q2HD7VF7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50179637
PNG
(5-((4-chlorophenyl)(1H-imidazol-1-yl)methyl)-1-met...)
Show SMILES Cn1ccc2cc(ccc12)C(c1ccc(Cl)cc1)n1ccnc1
Show InChI InChI=1S/C19H16ClN3/c1-22-10-8-15-12-16(4-7-18(15)22)19(23-11-9-21-13-23)14-2-5-17(20)6-3-14/h2-13,19H,1H3
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n/an/a 23.7n/an/an/an/an/an/a



Nantes University

Curated by ChEMBL


Assay Description
Inhibition of CYP19


Bioorg Med Chem Lett 16: 1134-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.099
BindingDB Entry DOI: 10.7270/Q2B27TV6
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50179636
PNG
(5-((4-fluorophenyl)(1H-imidazol-1-yl)methyl)-1H-in...)
Show SMILES Fc1ccc(cc1)C(c1ccc2[nH]ccc2c1)n1ccnc1
Show InChI InChI=1S/C18H14FN3/c19-16-4-1-13(2-5-16)18(22-10-9-20-12-22)15-3-6-17-14(11-15)7-8-21-17/h1-12,18,21H
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n/an/a 26.3n/an/an/an/an/an/a



Nantes University

Curated by ChEMBL


Assay Description
Inhibition of CYP19


Bioorg Med Chem Lett 16: 1134-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.099
BindingDB Entry DOI: 10.7270/Q2B27TV6
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50179638
PNG
(5-((3-chlorophenyl)(1H-imidazol-1-yl)methyl)-1H-in...)
Show SMILES Clc1cccc(c1)C(c1ccc2[nH]ccc2c1)n1ccnc1
Show InChI InChI=1S/C18H14ClN3/c19-16-3-1-2-14(11-16)18(22-9-8-20-12-22)15-4-5-17-13(10-15)6-7-21-17/h1-12,18,21H
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n/an/a 29.7n/an/an/an/an/an/a



Nantes University

Curated by ChEMBL


Assay Description
Inhibition of CYP19


Bioorg Med Chem Lett 16: 1134-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.099
BindingDB Entry DOI: 10.7270/Q2B27TV6
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
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n/an/a 30n/an/an/an/an/an/a



Université de Nantes

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes


Bioorg Med Chem Lett 18: 4713-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.094
BindingDB Entry DOI: 10.7270/Q2HD7VF7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50050853
PNG
(CHEMBL3318029)
Show SMILES Cn1cc(cn1)-c1cnc2ccc(NC(=O)NCc3ccccc3)nc2c1
Show InChI InChI=1S/C20H18N6O/c1-26-13-16(12-23-26)15-9-18-17(21-11-15)7-8-19(24-18)25-20(27)22-10-14-5-3-2-4-6-14/h2-9,11-13H,10H2,1H3,(H2,22,24,25,27)
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n/an/a 30n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin)


Bioorg Med Chem Lett 24: 3748-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.078
BindingDB Entry DOI: 10.7270/Q270832Z
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50075009
PNG
(1-Ethyl-5-[(4-fluoro-phenyl)-imidazol-1-yl-methyl]...)
Show SMILES CCn1ccc2cc(ccc12)C(c1ccc(F)cc1)n1ccnc1
Show InChI InChI=1S/C20H18FN3/c1-2-23-11-9-16-13-17(5-8-19(16)23)20(24-12-10-22-14-24)15-3-6-18(21)7-4-15/h3-14,20H,2H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Nantes University

Curated by ChEMBL


Assay Description
Inhibition of CYP19


Bioorg Med Chem Lett 16: 1134-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.099
BindingDB Entry DOI: 10.7270/Q2B27TV6
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50075009
PNG
(1-Ethyl-5-[(4-fluoro-phenyl)-imidazol-1-yl-methyl]...)
Show SMILES CCn1ccc2cc(ccc12)C(c1ccc(F)cc1)n1ccnc1
Show InChI InChI=1S/C20H18FN3/c1-2-23-11-9-16-13-17(5-8-19(16)23)20(24-12-10-22-14-24)15-3-6-18(21)7-4-15/h3-14,20H,2H2,1H3
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n/an/a 41n/an/an/an/an/an/a



Nantes

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 19A1


Bioorg Med Chem Lett 9: 333-6 (1999)


BindingDB Entry DOI: 10.7270/Q20C4TXZ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50075009
PNG
(1-Ethyl-5-[(4-fluoro-phenyl)-imidazol-1-yl-methyl]...)
Show SMILES CCn1ccc2cc(ccc12)C(c1ccc(F)cc1)n1ccnc1
Show InChI InChI=1S/C20H18FN3/c1-2-23-11-9-16-13-17(5-8-19(16)23)20(24-12-10-22-14-24)15-3-6-18(21)7-4-15/h3-14,20H,2H2,1H3
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n/an/a 41n/an/an/an/an/an/a



UFR des Sciences Pharmaceutiques

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1 of human placental microsomes with [1beta,2beta-3H]testosterone


Bioorg Med Chem Lett 13: 1553-5 (2003)


BindingDB Entry DOI: 10.7270/Q2GH9HB7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50179635
PNG
((+)-5-[(4-chlorophenyl)(1H-imidazol-1-yl)methyl]-1...)
Show SMILES Clc1ccc(cc1)C(c1ccc2[nH]ccc2c1)n1ccnc1
Show InChI InChI=1S/C18H14ClN3/c19-16-4-1-13(2-5-16)18(22-10-9-20-12-22)15-3-6-17-14(11-15)7-8-21-17/h1-12,18,21H
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n/an/a 45n/an/an/an/an/an/a



Nantes University

Curated by ChEMBL


Assay Description
Inhibition of CYP19


Bioorg Med Chem Lett 16: 1134-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.099
BindingDB Entry DOI: 10.7270/Q2B27TV6
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50075001
PNG
(4-(3-Imidazol-1-ylmethyl-indol-1-ylmethyl)-benzoni...)
Show SMILES N#Cc1ccc(Cn2cc(Cn3ccnc3)c3ccccc23)cc1
Show InChI InChI=1S/C20H16N4/c21-11-16-5-7-17(8-6-16)12-24-14-18(13-23-10-9-22-15-23)19-3-1-2-4-20(19)24/h1-10,14-15H,12-13H2
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n/an/a 50n/an/an/an/an/an/a



Nantes

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 19A1


Bioorg Med Chem Lett 9: 333-6 (1999)


BindingDB Entry DOI: 10.7270/Q20C4TXZ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50075003
PNG
(5-Bromo-1-ethyl-3-[(4-fluoro-phenyl)-imidazol-1-yl...)
Show SMILES CCn1cc(C(c2ccc(F)cc2)n2ccnc2)c2cc(Br)ccc12
Show InChI InChI=1S/C20H17BrFN3/c1-2-24-12-18(17-11-15(21)5-8-19(17)24)20(25-10-9-23-13-25)14-3-6-16(22)7-4-14/h3-13,20H,2H2,1H3
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n/an/a 52n/an/an/an/an/an/a



Nantes

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 19A1


Bioorg Med Chem Lett 9: 333-6 (1999)


BindingDB Entry DOI: 10.7270/Q20C4TXZ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50075008
PNG
(1-(2-Chloro-benzyl)-3-imidazol-1-ylmethyl-1H-indol...)
Show SMILES Clc1ccccc1Cn1cc(Cn2ccnc2)c2ccccc12
Show InChI InChI=1S/C19H16ClN3/c20-18-7-3-1-5-15(18)12-23-13-16(11-22-10-9-21-14-22)17-6-2-4-8-19(17)23/h1-10,13-14H,11-12H2
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n/an/a 54n/an/an/an/an/an/a



Nantes

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 19A1


Bioorg Med Chem Lett 9: 333-6 (1999)


BindingDB Entry DOI: 10.7270/Q20C4TXZ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50127282
PNG
(7-[(4-Chloro-phenyl)-imidazol-1-yl-methyl]-1-ethyl...)
Show SMILES CCn1ccc2cccc(C(c3ccc(Cl)cc3)n3ccnc3)c12
Show InChI InChI=1S/C20H18ClN3/c1-2-23-12-10-15-4-3-5-18(19(15)23)20(24-13-11-22-14-24)16-6-8-17(21)9-7-16/h3-14,20H,2H2,1H3
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n/an/a 55n/an/an/an/an/an/a



UFR des Sciences Pharmaceutiques

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1 of human placental microsomes with [1beta,2beta-3H]testosterone


Bioorg Med Chem Lett 13: 1553-5 (2003)


BindingDB Entry DOI: 10.7270/Q2GH9HB7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50075004
PNG
(1-Ethyl-3-[(4-fluoro-phenyl)-imidazol-1-yl-methyl]...)
Show SMILES CCn1cc(C(c2ccc(F)cc2)n2ccnc2)c2ccccc12
Show InChI InChI=1S/C20H18FN3/c1-2-23-13-18(17-5-3-4-6-19(17)23)20(24-12-11-22-14-24)15-7-9-16(21)10-8-15/h3-14,20H,2H2,1H3
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n/an/a 57n/an/an/an/an/an/a



Nantes

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 19A1


Bioorg Med Chem Lett 9: 333-6 (1999)


BindingDB Entry DOI: 10.7270/Q20C4TXZ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50127279
PNG
(1-Ethyl-7-[(4-fluoro-phenyl)-imidazol-1-yl-methyl]...)
Show SMILES CCN1CCc2cccc(C(c3ccc(F)cc3)n3ccnc3)c12
Show InChI InChI=1S/C20H20FN3/c1-2-23-12-10-15-4-3-5-18(19(15)23)20(24-13-11-22-14-24)16-6-8-17(21)9-7-16/h3-9,11,13-14,20H,2,10,12H2,1H3
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n/an/a 62n/an/an/an/an/an/a



UFR des Sciences Pharmaceutiques

Curated by ChEMBL


Assay Description
In vitro inhibitiion of cytochrome P450 19A1 from human placental microsomes with 2.5 uM [1beta,2beta-3H]testosterone


Bioorg Med Chem Lett 13: 1553-5 (2003)


BindingDB Entry DOI: 10.7270/Q2GH9HB7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50127286
PNG
(1-Ethyl-7-[(4-fluoro-phenyl)-imidazol-1-yl-methyl]...)
Show SMILES CCn1ccc2cccc(C(c3ccc(F)cc3)n3ccnc3)c12
Show InChI InChI=1S/C20H18FN3/c1-2-23-12-10-15-4-3-5-18(19(15)23)20(24-13-11-22-14-24)16-6-8-17(21)9-7-16/h3-14,20H,2H2,1H3
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n/an/a 62n/an/an/an/an/an/a



UFR des Sciences Pharmaceutiques

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1 of human placental microsomes with [1beta,2beta-3H]testosterone


Bioorg Med Chem Lett 13: 1553-5 (2003)


BindingDB Entry DOI: 10.7270/Q2GH9HB7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50127285
PNG
(5-Chloro-1-ethyl-7-[(4-fluoro-phenyl)-imidazol-1-y...)
Show SMILES CCN1CCc2cc(Cl)cc(C(c3ccc(F)cc3)n3ccnc3)c12
Show InChI InChI=1S/C20H19ClFN3/c1-2-24-9-7-15-11-16(21)12-18(20(15)24)19(25-10-8-23-13-25)14-3-5-17(22)6-4-14/h3-6,8,10-13,19H,2,7,9H2,1H3
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n/an/a 63n/an/an/an/an/an/a



UFR des Sciences Pharmaceutiques

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1 of human placental microsomes with [1beta,2beta-3H]testosterone


Bioorg Med Chem Lett 13: 1553-5 (2003)


BindingDB Entry DOI: 10.7270/Q2GH9HB7
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50050860
PNG
(CHEMBL3318034)
Show SMILES Cn1cc(cn1)-c1cnc2c(NC(=O)NCc3ccccc3)ccnc2c1
Show InChI InChI=1S/C20H18N6O/c1-26-13-16(12-24-26)15-9-18-19(22-11-15)17(7-8-21-18)25-20(27)23-10-14-5-3-2-4-6-14/h2-9,11-13H,10H2,1H3,(H2,21,23,25,27)
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n/an/a 66n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin)


Bioorg Med Chem Lett 24: 3748-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.078
BindingDB Entry DOI: 10.7270/Q270832Z
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50127281
PNG
(7-[(4-Bromo-phenyl)-imidazol-1-yl-methyl]-1-ethyl-...)
Show SMILES CCn1ccc2cccc(C(c3ccc(Br)cc3)n3ccnc3)c12
Show InChI InChI=1S/C20H18BrN3/c1-2-23-12-10-15-4-3-5-18(19(15)23)20(24-13-11-22-14-24)16-6-8-17(21)9-7-16/h3-14,20H,2H2,1H3
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n/an/a 70n/an/an/an/an/an/a



UFR des Sciences Pharmaceutiques

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1 of human placental microsomes with [1beta,2beta-3H]testosterone


Bioorg Med Chem Lett 13: 1553-5 (2003)


BindingDB Entry DOI: 10.7270/Q2GH9HB7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50075002
PNG
(5-Bromo-3-[(4-fluoro-phenyl)-imidazol-1-yl-methyl]...)
Show SMILES Cn1cc(C(c2ccc(F)cc2)n2ccnc2)c2cc(Br)ccc12
Show InChI InChI=1S/C19H15BrFN3/c1-23-11-17(16-10-14(20)4-7-18(16)23)19(24-9-8-22-12-24)13-2-5-15(21)6-3-13/h2-12,19H,1H3
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n/an/a 79n/an/an/an/an/an/a



Nantes

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 19A1


Bioorg Med Chem Lett 9: 333-6 (1999)


BindingDB Entry DOI: 10.7270/Q20C4TXZ
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50050861
PNG
(CHEMBL3318035)
Show SMILES Cn1cc(cn1)-c1cnc2c(NC(=O)NCCc3ccccc3)ccnc2c1
Show InChI InChI=1S/C21H20N6O/c1-27-14-17(13-25-27)16-11-19-20(24-12-16)18(8-10-22-19)26-21(28)23-9-7-15-5-3-2-4-6-15/h2-6,8,10-14H,7,9H2,1H3,(H2,22,23,26,28)
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Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin)


Bioorg Med Chem Lett 24: 3748-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.078
BindingDB Entry DOI: 10.7270/Q270832Z
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50127280
PNG
(5-Bromo-1-ethyl-7-[(4-fluoro-phenyl)-imidazol-1-yl...)
Show SMILES CCN1CCc2cc(Br)cc(C(c3ccc(F)cc3)n3ccnc3)c12
Show InChI InChI=1S/C20H19BrFN3/c1-2-24-9-7-15-11-16(21)12-18(20(15)24)19(25-10-8-23-13-25)14-3-5-17(22)6-4-14/h3-6,8,10-13,19H,2,7,9H2,1H3
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n/an/a 90n/an/an/an/an/an/a



UFR des Sciences Pharmaceutiques

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1 of human placental microsomes with [1beta,2beta-3H]testosterone


Bioorg Med Chem Lett 13: 1553-5 (2003)


BindingDB Entry DOI: 10.7270/Q2GH9HB7
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



BMSSI UMR 5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux after 30 mins by FACS method


J Med Chem 58: 265-77 (2015)


Article DOI: 10.1021/jm500943z
BindingDB Entry DOI: 10.7270/Q2V40WST
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50262165
PNG
(4-[(1H-indol-6-yl)(1H-1,2,4-triazol-1-yl)methyl]be...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc2cc[nH]c2c1)n1cncn1
Show InChI InChI=1S/C18H13N5/c19-10-13-1-3-15(4-2-13)18(23-12-20-11-22-23)16-6-5-14-7-8-21-17(14)9-16/h1-9,11-12,18,21H
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n/an/a 93.8n/an/an/an/an/an/a



Université de Nantes

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes


Bioorg Med Chem Lett 18: 4713-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.094
BindingDB Entry DOI: 10.7270/Q2HD7VF7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50127283
PNG
(7-[(3-Chloro-phenyl)-imidazol-1-yl-methyl]-1-ethyl...)
Show SMILES CCN1CCc2cccc(C(c3cccc(Cl)c3)n3ccnc3)c12
Show InChI InChI=1S/C20H20ClN3/c1-2-23-11-9-15-5-4-8-18(19(15)23)20(24-12-10-22-14-24)16-6-3-7-17(21)13-16/h3-8,10,12-14,20H,2,9,11H2,1H3
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n/an/a 110n/an/an/an/an/an/a



UFR des Sciences Pharmaceutiques

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1 of human placental microsomes with [1beta,2beta-3H]testosterone


Bioorg Med Chem Lett 13: 1553-5 (2003)


BindingDB Entry DOI: 10.7270/Q2GH9HB7
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50050858
PNG
(CHEMBL3318032)
Show SMILES Cn1cc(cn1)-c1cnc2c(NC(=O)NC(C)(C)C)ccnc2c1
Show InChI InChI=1S/C17H20N6O/c1-17(2,3)22-16(24)21-13-5-6-18-14-7-11(8-19-15(13)14)12-9-20-23(4)10-12/h5-10H,1-4H3,(H2,18,21,22,24)
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Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin)


Bioorg Med Chem Lett 24: 3748-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.078
BindingDB Entry DOI: 10.7270/Q270832Z
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50379211
PNG
(CHEMBL2011288)
Show SMILES COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
Show InChI InChI=1S/C28H23BrN2O5/c1-34-20-9-10-22-21(13-20)18(15-31-22)11-12-30-28(33)26-14-23(32)27-24(3-2-4-25(27)36-26)35-16-17-5-7-19(29)8-6-17/h2-10,13-15,31H,11-12,16H2,1H3,(H,30,33)
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BMSSI UMR 5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux after 30 mins by FACS method


J Med Chem 58: 265-77 (2015)


Article DOI: 10.1021/jm500943z
BindingDB Entry DOI: 10.7270/Q2V40WST
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50050855
PNG
(CHEMBL3318008)
Show SMILES CCNC(=O)Nc1ccnc2cc(cnc12)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C19H20N4O3/c1-4-20-19(24)23-14-7-8-21-15-9-13(11-22-18(14)15)12-5-6-16(25-2)17(10-12)26-3/h5-11H,4H2,1-3H3,(H2,20,21,23,24)
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n/an/a 136n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin)


Bioorg Med Chem Lett 24: 3748-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.078
BindingDB Entry DOI: 10.7270/Q270832Z
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50127284
PNG
(7-[(3-Chloro-phenyl)-imidazol-1-yl-methyl]-1-ethyl...)
Show SMILES CCn1ccc2cccc(C(c3cccc(Cl)c3)n3ccnc3)c12
Show InChI InChI=1S/C20H18ClN3/c1-2-23-11-9-15-5-4-8-18(19(15)23)20(24-12-10-22-14-24)16-6-3-7-17(21)13-16/h3-14,20H,2H2,1H3
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UFR des Sciences Pharmaceutiques

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1 of human placental microsomes with [1beta,2beta-3H]testosterone


Bioorg Med Chem Lett 13: 1553-5 (2003)


BindingDB Entry DOI: 10.7270/Q2GH9HB7
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50050852
PNG
(CHEMBL3318030)
Show SMILES Cn1cc(cn1)-c1cnc2ccc(NC(=O)NCCc3ccccc3)nc2c1
Show InChI InChI=1S/C21H20N6O/c1-27-14-17(13-24-27)16-11-19-18(23-12-16)7-8-20(25-19)26-21(28)22-10-9-15-5-3-2-4-6-15/h2-8,11-14H,9-10H2,1H3,(H2,22,25,26,28)
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Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin)


Bioorg Med Chem Lett 24: 3748-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.078
BindingDB Entry DOI: 10.7270/Q270832Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50441795
PNG
(CHEMBL2436172)
Show SMILES CC(C)n1c2-c3ccccc3C(=O)c2c2c(O)ccc(O)c12
Show InChI InChI=1S/C18H15NO3/c1-9(2)19-16-10-5-3-4-6-11(10)18(22)15(16)14-12(20)7-8-13(21)17(14)19/h3-9,20-21H,1-2H3
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n/an/a 180n/an/an/an/an/an/a



The University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of human FLT3


Eur J Med Chem 69: 465-79 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.049
BindingDB Entry DOI: 10.7270/Q2QV3NXV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50050854
PNG
(CHEMBL3318028)
Show SMILES Cn1cc(cn1)-c1cnc2ccc(NC(=O)Nc3ccccc3)nc2c1
Show InChI InChI=1S/C19H16N6O/c1-25-12-14(11-21-25)13-9-17-16(20-10-13)7-8-18(23-17)24-19(26)22-15-5-3-2-4-6-15/h2-12H,1H3,(H2,22,23,24,26)
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n/an/a 191n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin)


Bioorg Med Chem Lett 24: 3748-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.078
BindingDB Entry DOI: 10.7270/Q270832Z
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50127287
PNG
(5-Bromo-1-ethyl-7-[(4-fluoro-phenyl)-imidazol-1-yl...)
Show SMILES CCn1ccc2cc(Br)cc(C(c3ccc(F)cc3)n3ccnc3)c12
Show InChI InChI=1S/C20H17BrFN3/c1-2-24-9-7-15-11-16(21)12-18(20(15)24)19(25-10-8-23-13-25)14-3-5-17(22)6-4-14/h3-13,19H,2H2,1H3
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UFR des Sciences Pharmaceutiques

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 19A1 of human placental microsomes with [1beta,2beta-3H]testosterone


Bioorg Med Chem Lett 13: 1553-5 (2003)


BindingDB Entry DOI: 10.7270/Q2GH9HB7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50075005
PNG
(1-Ethyl-5-(imidazol-1-yl-phenyl-methyl)-1H-indole ...)
Show SMILES CCn1ccc2cc(ccc12)C(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C20H19N3/c1-2-22-12-10-17-14-18(8-9-19(17)22)20(23-13-11-21-15-23)16-6-4-3-5-7-16/h3-15,20H,2H2,1H3
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n/an/a 205n/an/an/an/an/an/a



Nantes

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 19A1


Bioorg Med Chem Lett 9: 333-6 (1999)


BindingDB Entry DOI: 10.7270/Q20C4TXZ
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50029743
PNG
(CHEMBL3353416)
Show SMILES COc1ccccc1CCn1c2CCCC(=O)c2c2C(=O)c3ccccc3-c12
Show InChI InChI=1S/C24H21NO3/c1-28-20-12-5-2-7-15(20)13-14-25-18-10-6-11-19(26)21(18)22-23(25)16-8-3-4-9-17(16)24(22)27/h2-5,7-9,12H,6,10-11,13-14H2,1H3
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n/an/a 210n/an/an/an/an/an/a



BMSSI UMR 5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux after 30 mins by FACS method


J Med Chem 58: 265-77 (2015)


Article DOI: 10.1021/jm500943z
BindingDB Entry DOI: 10.7270/Q2V40WST
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50050848
PNG
(CHEMBL3318026)
Show SMILES COc1cc(ccc1O)-c1cnc2ccc(NC(=O)NC(C)(C)C)nc2c1
Show InChI InChI=1S/C20H22N4O3/c1-20(2,3)24-19(26)23-18-8-6-14-15(22-18)9-13(11-21-14)12-5-7-16(25)17(10-12)27-4/h5-11,25H,1-4H3,(H2,22,23,24,26)
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n/an/a 227n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin)


Bioorg Med Chem Lett 24: 3748-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.078
BindingDB Entry DOI: 10.7270/Q270832Z
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50029739
PNG
(CHEMBL3353414)
Show SMILES CC1Cc2c(c3C(=O)c4ccccc4-c3n2CCc2ccccc2)C(=O)C1
Show InChI InChI=1/C24H21NO2/c1-15-13-19-21(20(26)14-15)22-23(17-9-5-6-10-18(17)24(22)27)25(19)12-11-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
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n/an/a 230n/an/an/an/an/an/a



BMSSI UMR 5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux after 30 mins by FACS method


J Med Chem 58: 265-77 (2015)


Article DOI: 10.1021/jm500943z
BindingDB Entry DOI: 10.7270/Q2V40WST
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50075007
PNG
(5-Bromo-1-ethyl-2-[(4-fluoro-phenyl)-imidazol-1-yl...)
Show SMILES CCn1c(C(c2ccc(F)cc2)n2ccnc2)c(C)c2cc(Br)ccc12
Show InChI InChI=1S/C21H19BrFN3/c1-3-26-19-9-6-16(22)12-18(19)14(2)20(26)21(25-11-10-24-13-25)15-4-7-17(23)8-5-15/h4-13,21H,3H2,1-2H3
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n/an/a 238n/an/an/an/an/an/a



Nantes

Curated by ChEMBL


Assay Description
In vitro inhibition of human Cytochrome P450 19A1


Bioorg Med Chem Lett 9: 333-6 (1999)


BindingDB Entry DOI: 10.7270/Q20C4TXZ
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM4078
PNG
(6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...)
Show SMILES Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
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n/an/a 250n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IGF1R expressed in Sf9 cells using poly(E,Y)4:1 as substrate after 80 mins by scintillation counting


Bioorg Med Chem 20: 2282-9 (2012)


Article DOI: 10.1016/j.bmc.2012.02.017
BindingDB Entry DOI: 10.7270/Q2J966T6
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM4078
PNG
(6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...)
Show SMILES Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
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n/an/a 260n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TIE2 expressed in Sf9 cells using poly(E,Y)4:1 as substrate after 80 mins by scintillation counting


Bioorg Med Chem 20: 2282-9 (2012)


Article DOI: 10.1016/j.bmc.2012.02.017
BindingDB Entry DOI: 10.7270/Q2J966T6
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50050847
PNG
(CHEMBL3318027)
Show SMILES Cn1cc(cn1)-c1cnc2ccc(NC(=O)NC(C)(C)C)nc2c1
Show InChI InChI=1S/C17H20N6O/c1-17(2,3)22-16(24)21-15-6-5-13-14(20-15)7-11(8-18-13)12-9-19-23(4)10-12/h5-10H,1-4H3,(H2,20,21,22,24)
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Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of Aurora B (unknown origin)


Bioorg Med Chem Lett 24: 3748-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.078
BindingDB Entry DOI: 10.7270/Q270832Z
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50029744
PNG
(CHEMBL3353417)
Show SMILES COc1cccc(CCn2c3CCCC(=O)c3c3C(=O)c4ccccc4-c23)c1
Show InChI InChI=1S/C24H21NO3/c1-28-16-7-4-6-15(14-16)12-13-25-19-10-5-11-20(26)21(19)22-23(25)17-8-2-3-9-18(17)24(22)27/h2-4,6-9,14H,5,10-13H2,1H3
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BMSSI UMR 5086 CNRS/Universit£ Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux after 30 mins by FACS method


J Med Chem 58: 265-77 (2015)


Article DOI: 10.1021/jm500943z
BindingDB Entry DOI: 10.7270/Q2V40WST
More data for this
Ligand-Target Pair
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