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Compile Data Set for Download or QSAR

Found 193 hits with Last Name = 'kondratyuk' and Initial = 'tp'   
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
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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0.00110n/a 1.00E+3n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92556
PNG
(Neoflavonoid, 8)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C18H16O7/c1-21-15-3-9(4-16(22-2)18(15)20)10-6-17(19)25-12-7-14-13(5-11(10)12)23-8-24-14/h3-5,7,10,20H,6,8H2,1-2H3
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0.00182n/a 1.21E+4n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92555
PNG
(Neoflavonoid, 7)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C19H18O7/c1-21-16-4-10(5-17(22-2)19(16)23-3)11-7-18(20)26-13-8-15-14(6-12(11)13)24-9-25-15/h4-6,8,11H,7,9H2,1-3H3
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0.00216n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92557
PNG
(Neoflavonoid, 9)
Show SMILES COc1cc(cc(OC)c1OC(C)=O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C20H18O8/c1-10(21)27-20-17(23-2)4-11(5-18(20)24-3)12-7-19(22)28-14-8-16-15(6-13(12)14)25-9-26-16/h4-6,8,12H,7,9H2,1-3H3
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0.00256n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92559
PNG
(Neoflavonoid, 11)
Show SMILES COc1cc(OC)c2C(CC(=O)Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C20H22O7/c1-22-12-8-14(23-2)19-13(10-18(21)27-15(19)9-12)11-6-16(24-3)20(26-5)17(7-11)25-4/h6-9,13H,10H2,1-5H3
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0.00425n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92560
PNG
(Neoflavonoid, 19)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=O)Nc2cc3OCOc3cc12
Show InChI InChI=1S/C19H19NO6/c1-22-16-4-10(5-17(23-2)19(16)24-3)11-7-18(21)20-13-8-15-14(6-12(11)13)25-9-26-15/h4-6,8,11H,7,9H2,1-3H3,(H,20,21)
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0.00597n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92558
PNG
(Neoflavonoid, 10)
Show SMILES COc1ccc2C(CC(=O)Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C19H20O6/c1-21-12-5-6-13-14(10-18(20)25-15(13)9-12)11-7-16(22-2)19(24-4)17(8-11)23-3/h5-9,14H,10H2,1-4H3
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0.00838n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92561
PNG
(Neoflavonoid, 20)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Nc2cc3OCOc3cc12
Show InChI InChI=1S/C18H17NO6/c1-22-15-3-9(4-16(23-2)18(15)21)10-6-17(20)19-12-7-14-13(5-11(10)12)24-8-25-14/h3-5,7,10,21H,6,8H2,1-2H3,(H,19,20)
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0.0118n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(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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0.0200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(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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0.0500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366125
PNG
(CHEMBL1957214)
Show SMILES c1sc(nc1-c1cccnc1)-c1ccncc1
Show InChI InChI=1S/C13H9N3S/c1-2-11(8-15-5-1)12-9-17-13(16-12)10-3-6-14-7-4-10/h1-9H
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0.0600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(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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0.130n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366128
PNG
(CHEMBL1957217)
Show SMILES COc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-7-10(4-6-16-13)14-17-12(9-19-14)11-3-2-5-15-8-11/h2-9H,1H3
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0.650n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366129
PNG
(CHEMBL1957218)
Show SMILES Cc1cnccc1-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3S/c1-10-7-16-6-4-12(10)14-17-13(9-18-14)11-3-2-5-15-8-11/h2-9H,1H3
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3.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366127
PNG
(CHEMBL1957216)
Show SMILES Clc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C13H8ClN3S/c14-12-6-9(3-5-16-12)13-17-11(8-18-13)10-2-1-4-15-7-10/h1-8H
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8.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366134
PNG
(CHEMBL1957223)
Show SMILES COc1ccc(cn1)-c1csc(n1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-5-4-10(8-16-13)12-9-19-14(17-12)11-3-2-6-15-7-11/h2-9H,1H3
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35n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366120
PNG
(CHEMBL1601919)
Show SMILES c1sc(nc1-c1cccnc1)-c1ccccc1
Show InChI InChI=1S/C14H10N2S/c1-2-5-11(6-3-1)14-16-13(10-17-14)12-7-4-8-15-9-12/h1-10H
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63n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366132
PNG
(CHEMBL1957221)
Show SMILES COc1ccc(cn1)-c1csc(n1)-c1ccncc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-3-2-11(8-16-13)12-9-19-14(17-12)10-4-6-15-7-5-10/h2-9H,1H3
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83n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366133
PNG
(CHEMBL1957222)
Show SMILES CCOc1ccc(cn1)-c1csc(n1)-c1ccncc1
Show InChI InChI=1S/C15H13N3OS/c1-2-19-14-4-3-12(9-17-14)13-10-20-15(18-13)11-5-7-16-8-6-11/h3-10H,2H2,1H3
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100n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366122
PNG
(CHEMBL1957211)
Show SMILES Clc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H9ClN2S/c15-12-5-3-10(4-6-12)14-17-13(9-18-14)11-2-1-7-16-8-11/h1-9H
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234n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366130
PNG
(CHEMBL1957219)
Show SMILES Brc1ccc(cn1)-c1csc(n1)-c1ccncc1
Show InChI InChI=1S/C13H8BrN3S/c14-12-2-1-10(7-16-12)11-8-18-13(17-11)9-3-5-15-6-4-9/h1-8H
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285n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366118
PNG
(CHEMBL1957208)
Show SMILES Brc1cccc(c1)-c1nc(ns1)-c1cccnc1
Show InChI InChI=1S/C13H8BrN3S/c14-11-5-1-3-9(7-11)13-16-12(17-18-13)10-4-2-6-15-8-10/h1-8H
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1.16E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366131
PNG
(CHEMBL1957220)
Show SMILES Brc1ccc(cn1)-c1csc(n1)-c1cccnc1
Show InChI InChI=1S/C13H8BrN3S/c14-12-4-3-9(7-16-12)11-8-18-13(17-11)10-2-1-5-15-6-10/h1-8H
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1.48E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366123
PNG
(CHEMBL1957212)
Show SMILES Brc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H9BrN2S/c15-12-5-3-10(4-6-12)14-17-13(9-18-14)11-2-1-7-16-8-11/h1-9H
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1.72E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366126
PNG
(CHEMBL1957215)
Show SMILES Oc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H10N2OS/c17-12-5-3-10(4-6-12)14-16-13(9-18-14)11-2-1-7-15-8-11/h1-9,17H
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2.55E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366119
PNG
(CHEMBL1957209)
Show SMILES COc1cccc(c1)-c1nc(ns1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-12-6-2-4-10(8-12)14-16-13(17-19-14)11-5-3-7-15-9-11/h2-9H,1H3
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5.32E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366121
PNG
(CHEMBL1957210)
Show SMILES Fc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H9FN2S/c15-12-5-3-10(4-6-12)14-17-13(9-18-14)11-2-1-7-16-8-11/h1-9H
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1.26E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366124
PNG
(CHEMBL1957213)
Show SMILES COc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C15H12N2OS/c1-18-13-6-4-11(5-7-13)15-17-14(10-19-15)12-3-2-8-16-9-12/h2-10H,1H3
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1.50E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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4.17E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(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 2n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(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 3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366125
PNG
(CHEMBL1957214)
Show SMILES c1sc(nc1-c1cccnc1)-c1ccncc1
Show InChI InChI=1S/C13H9N3S/c1-2-11(8-15-5-1)12-9-17-13(16-12)10-3-6-14-7-4-10/h1-9H
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n/an/a 4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(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 8n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366128
PNG
(CHEMBL1957217)
Show SMILES COc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-7-10(4-6-16-13)14-17-12(9-19-14)11-3-2-5-15-8-11/h2-9H,1H3
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n/an/a 23n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366129
PNG
(CHEMBL1957218)
Show SMILES Cc1cnccc1-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3S/c1-10-7-16-6-4-12(10)14-17-13(9-18-14)11-3-2-5-15-8-11/h2-9H,1H3
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n/an/a 78n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347488
PNG
(CHEMBL1802205)
Show SMILES COc1cc(Br)c(Br)c2nc3ccccc3nc12
Show InChI InChI=1S/C13H8Br2N2O/c1-18-10-6-7(14)11(15)13-12(10)16-8-4-2-3-5-9(8)17-13/h2-6H,1H3
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n/an/a 160n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366127
PNG
(CHEMBL1957216)
Show SMILES Clc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C13H8ClN3S/c14-12-6-9(3-5-16-12)13-17-11(8-18-13)10-2-1-4-15-7-10/h1-8H
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n/an/a 164n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347486
PNG
(CHEMBL1802199)
Show SMILES COc1c(Br)ccc2nc3ccccc3nc12
Show InChI InChI=1S/C13H9BrN2O/c1-17-13-8(14)6-7-11-12(13)16-10-5-3-2-4-9(10)15-11/h2-7H,1H3
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n/an/a 186n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50361943
PNG
(CHEMBL1939366)
Show SMILES c1cncc(c1)-c1nsc(n1)-c1cccnc1
Show InChI InChI=1S/C12H8N4S/c1-3-9(7-13-5-1)11-15-12(17-16-11)10-4-2-6-14-8-10/h1-8H
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n/an/a 200n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry


Bioorg Med Chem 20: 510-20 (2011)


Article DOI: 10.1016/j.bmc.2011.09.031
BindingDB Entry DOI: 10.7270/Q2X067GF
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM23419
PNG
((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase activity after 30 mins by fluorescence analysis


Bioorg Med Chem 20: 7030-9 (2012)


Article DOI: 10.1016/j.bmc.2012.10.006
BindingDB Entry DOI: 10.7270/Q2RR20D5
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM23419
PNG
((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of aromatase after 10 mins preincubation by plate reader relative to control


Bioorg Med Chem 19: 6182-95 (2011)


Article DOI: 10.1016/j.bmc.2011.09.020
BindingDB Entry DOI: 10.7270/Q2Z89CTS
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM23419
PNG
((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry


Bioorg Med Chem 20: 510-20 (2011)


Article DOI: 10.1016/j.bmc.2011.09.031
BindingDB Entry DOI: 10.7270/Q2X067GF
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347476
PNG
(CHEMBL1802264)
Show SMILES [O-][N+](=O)c1cc(Br)c2nc3ccccc3nc2c1
Show InChI InChI=1S/C12H6BrN3O2/c13-8-5-7(16(17)18)6-11-12(8)15-10-4-2-1-3-9(10)14-11/h1-6H
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Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347471
PNG
(CHEMBL1802260)
Show SMILES Cc1cc(Br)cc2nc3ccccc3nc12
Show InChI InChI=1S/C13H9BrN2/c1-8-6-9(14)7-12-13(8)16-11-5-3-2-4-10(11)15-12/h2-7H,1H3
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Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347482
PNG
(CHEMBL1802271)
Show SMILES Oc1cccc2nc3cc(Cl)c(Cl)cc3nc12
Show InChI InChI=1S/C12H6Cl2N2O/c13-6-4-9-10(5-7(6)14)16-12-8(15-9)2-1-3-11(12)17/h1-5,17H
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n/an/a 480n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366134
PNG
(CHEMBL1957223)
Show SMILES COc1ccc(cn1)-c1csc(n1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-5-4-10(8-16-13)12-9-19-14(17-12)11-3-2-6-15-7-11/h2-9H,1H3
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n/an/a 590n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50213251
PNG
((rac)-7-hydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-[#6]-1-[#6]-[#6](=O)-c2ccc(-[#8])cc2-[#8]-1
Show InChI InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3
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n/an/a 600n/an/an/an/an/an/a



Universidade Federal de Minas Gerais

Curated by ChEMBL


Assay Description
Inhibition of aromatase by radiometric method


J Nat Prod 71: 1082-4 (2008)


Article DOI: 10.1021/np800098f
BindingDB Entry DOI: 10.7270/Q2ZS2XF0
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347468
PNG
(CHEMBL1802203)
Show SMILES COc1cc(Br)cc2nc3ccccc3nc12
Show InChI InChI=1S/C13H9BrN2O/c1-17-12-7-8(14)6-11-13(12)16-10-5-3-2-4-9(10)15-11/h2-7H,1H3
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n/an/a 690n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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n/an/a 750n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as PGE2 production after 10 mins by ELISA


J Med Chem 53: 5033-43 (2010)


Article DOI: 10.1021/jm100274c
BindingDB Entry DOI: 10.7270/Q2VD6ZNW
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50361944
PNG
(CHEMBL1454842)
Show SMILES c1cc(ccn1)-c1nsc(n1)-c1ccncc1
Show InChI InChI=1S/C12H8N4S/c1-5-13-6-2-9(1)11-15-12(17-16-11)10-3-7-14-8-4-10/h1-8H
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Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry


Bioorg Med Chem 20: 510-20 (2011)


Article DOI: 10.1016/j.bmc.2011.09.031
BindingDB Entry DOI: 10.7270/Q2X067GF
More data for this
Ligand-Target Pair
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