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Compile Data Set for Download or QSAR

Found 136 hits with Last Name = 'mayhoub' and Initial = 'as'   
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))
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
Dipeptidyl peptidase-IV (DDP-4)


(Homo sapiens (Human))
BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
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n/an/a 11n/an/an/an/an/a25



Cairo University



Assay Description
A 200-無 reaction system containing DPP-IV (Sigma), a test compound, and 25 mmol/L HEPES buffer (containing 140 mmol/L NaCl, 1% BSA, and 80 mmol/L Mg...


Chem Biol Drug Des 86: 1292-303 (2015)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2M32THN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase-IV (DDP-4)


(Homo sapiens (Human))
BDBM167935
PNG
(1,5-Dimethyl-2-phenyl-4-(6-(phenylsulfonyl)tetrazo...)
Show SMILES Cc1c(-c2c(cnc3nnnn23)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C |(2.21,6.35,;3.68,6.83,;4.92,5.92,;4.92,4.38,;6.26,3.61,;6.26,2.07,;4.92,1.3,;3.59,2.07,;2.13,1.6,;1.22,2.84,;2.13,4.09,;3.59,3.61,;7.59,4.38,;6.82,5.72,;8.36,3.05,;8.92,5.15,;8.92,6.69,;10.26,7.46,;11.59,6.69,;11.59,5.15,;10.26,4.38,;6.17,6.83,;7.63,6.35,;5.69,8.29,;6.6,9.54,;5.97,10.95,;6.88,12.19,;8.41,12.03,;9.04,10.62,;8.13,9.38,;4.15,8.29,;3.25,9.54,)|
Show InChI InChI=1S/C21H17N7O3S/c1-14-18(20(29)28(26(14)2)15-9-5-3-6-10-15)19-17(13-22-21-23-24-25-27(19)21)32(30,31)16-11-7-4-8-12-16/h3-13H,1-2H3
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n/an/a 14n/an/an/an/an/a25



Cairo University



Assay Description
A 200-無 reaction system containing DPP-IV (Sigma), a test compound, and 25 mmol/L HEPES buffer (containing 140 mmol/L NaCl, 1% BSA, and 80 mmol/L Mg...


Chem Biol Drug Des 86: 1292-303 (2015)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2M32THN
More data for this
Ligand-Target Pair
Dipeptidyl peptidase-IV (DDP-4)


(Homo sapiens (Human))
BDBM167938
PNG
(1',5'-Dimethyl-2'-phenyl-5-(phenylsulf...)
Show SMILES Cc1c(-c2cc(n[nH]2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
Show InChI InChI=1S/C20H18N4O3S/c1-14-19(20(25)24(23(14)2)15-9-5-3-6-10-15)17-13-18(22-21-17)28(26,27)16-11-7-4-8-12-16/h3-13H,1-2H3,(H,21,22)
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n/an/a 15n/an/an/an/an/a25



Cairo University



Assay Description
A 200-無 reaction system containing DPP-IV (Sigma), a test compound, and 25 mmol/L HEPES buffer (containing 140 mmol/L NaCl, 1% BSA, and 80 mmol/L Mg...


Chem Biol Drug Des 86: 1292-303 (2015)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2M32THN
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
Aurora kinase A


(Homo sapiens (Human))
BDBM50353271
PNG
(CHEMBL1830670)
Show SMILES COc1ccc(cc1)-c1cc2ncc(c(-c3ccccc3)n2n1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H19N3O3S/c1-31-20-14-12-18(13-15-20)22-16-24-26-17-23(32(29,30)21-10-6-3-7-11-21)25(28(24)27-22)19-8-4-2-5-9-19/h2-17H,1H3
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n/an/a 25n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins ...


Eur J Med Chem 46: 3690-5 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.033
BindingDB Entry DOI: 10.7270/Q2FX7BFK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50353272
PNG
(CHEMBL1830673)
Show SMILES Brc1c(nn2c(-c3ccccc3)c(cnc12)S(=O)(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C24H16BrN3O2S/c25-21-22(17-10-4-1-5-11-17)27-28-23(18-12-6-2-7-13-18)20(16-26-24(21)28)31(29,30)19-14-8-3-9-15-19/h1-16H
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n/an/a 39n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins ...


Eur J Med Chem 46: 3690-5 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.033
BindingDB Entry DOI: 10.7270/Q2FX7BFK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r|
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins ...


Eur J Med Chem 46: 3690-5 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.033
BindingDB Entry DOI: 10.7270/Q2FX7BFK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase-IV (DDP-4)


(Homo sapiens (Human))
BDBM167943
PNG
(3-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1Hpyraz...)
Show SMILES Cc1c(-c2c(C#N)c3nc4ccccc4n3cc2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C |(19.46,-10.69,;19.94,-9.22,;19.03,-7.97,;17.49,-7.97,;16.72,-9.31,;17.49,-10.64,;18.26,-11.98,;15.18,-9.31,;14.15,-10.45,;12.74,-9.83,;11.34,-10.45,;10.09,-9.55,;10.25,-8.02,;11.66,-7.39,;12.9,-8.3,;14.41,-7.97,;15.18,-6.64,;16.72,-6.64,;17.49,-5.31,;18.82,-6.08,;16.16,-4.54,;18.26,-3.97,;19.8,-3.97,;20.57,-2.64,;19.8,-1.31,;18.26,-1.31,;17.49,-2.64,;19.94,-6.73,;19.46,-5.26,;21.4,-7.2,;22.65,-6.3,;24.05,-6.93,;25.3,-6.02,;25.14,-4.49,;23.73,-3.86,;22.48,-4.77,;21.4,-8.74,;22.65,-9.65,)|
Show InChI InChI=1S/C29H21N5O3S/c1-19-26(29(35)34(32(19)2)20-11-5-3-6-12-20)27-22(17-30)28-31-23-15-9-10-16-24(23)33(28)18-25(27)38(36,37)21-13-7-4-8-14-21/h3-16,18H,1-2H3
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n/an/a>50n/an/an/an/an/a25



Cairo University



Assay Description
A 200-無 reaction system containing DPP-IV (Sigma), a test compound, and 25 mmol/L HEPES buffer (containing 140 mmol/L NaCl, 1% BSA, and 80 mmol/L Mg...


Chem Biol Drug Des 86: 1292-303 (2015)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2M32THN
More data for this
Ligand-Target Pair
Dipeptidyl peptidase-IV (DDP-4)


(Homo sapiens (Human))
BDBM167944
PNG
(1,5-Dimethyl-4-(3-methyl-1-phenyl-5-(phenylsulfony...)
Show SMILES Cc1nn(-c2ccccc2)c2nc(-c3c(C)n(C)n(-c4ccccc4)c3=O)c(cc12)S(=O)(=O)c1ccccc1 |(-1.94,3.48,;-1.46,2.02,;-2.37,.77,;-1.46,-.48,;-1.94,-1.94,;-.91,-3.09,;-1.39,-4.55,;-2.89,-4.87,;-3.92,-3.73,;-3.45,-2.26,;;1.33,-.77,;2.67,,;4,-.77,;5.41,-.14,;5.73,1.36,;6.44,-1.29,;7.97,-1.13,;5.67,-2.62,;6.29,-4.03,;7.83,-4.19,;8.45,-5.6,;7.55,-6.84,;6.02,-6.68,;5.39,-5.27,;4.16,-2.3,;3.02,-3.33,;2.67,1.54,;1.33,2.31,;,1.54,;4,2.31,;4.77,.98,;5.33,3.08,;3.23,3.64,;1.69,3.64,;.92,4.98,;1.69,6.31,;3.23,6.31,;4,4.98,)|
Show InChI InChI=1S/C30H25N5O3S/c1-20-25-19-26(39(37,38)24-17-11-6-12-18-24)28(31-29(25)34(32-20)22-13-7-4-8-14-22)27-21(2)33(3)35(30(27)36)23-15-9-5-10-16-23/h4-19H,1-3H3
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n/an/a>50n/an/an/an/an/a25



Cairo University



Assay Description
A 200-無 reaction system containing DPP-IV (Sigma), a test compound, and 25 mmol/L HEPES buffer (containing 140 mmol/L NaCl, 1% BSA, and 80 mmol/L Mg...


Chem Biol Drug Des 86: 1292-303 (2015)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2M32THN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50353273
PNG
(CHEMBL1830669)
Show SMILES O=S(=O)(c1ccccc1)c1cnc2cc(nn2c1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C24H17N3O2S/c28-30(29,20-14-8-3-9-15-20)22-17-25-23-16-21(18-10-4-1-5-11-18)26-27(23)24(22)19-12-6-2-7-13-19/h1-17H
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n/an/a 51n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins ...


Eur J Med Chem 46: 3690-5 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.033
BindingDB Entry DOI: 10.7270/Q2FX7BFK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase-IV (DDP-4)


(Homo sapiens (Human))
BDBM167936
PNG
(1,5-Dimethyl-2-phenyl-4-(3-(phenylsulfonyl)benzo[4...)
Show SMILES Cc1c(-c2c(cnc3nc4ccccc4n23)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C |(9.96,8.33,;8.42,8.41,;7.45,7.21,;7.85,5.72,;9.34,5.32,;9.74,3.84,;8.65,2.75,;7.16,3.15,;5.87,2.31,;4.67,3.28,;3.15,3.04,;2.18,4.23,;2.73,5.67,;4.26,5.91,;5.22,4.71,;6.76,4.63,;10.43,6.41,;9.34,7.5,;11.52,5.32,;11.52,7.5,;13,7.1,;14.09,8.19,;13.69,9.68,;12.21,10.08,;11.12,8.99,;6.02,7.76,;4.72,6.92,;6.1,9.3,;4.9,10.27,;5.14,11.79,;3.94,12.76,;2.51,12.21,;2.26,10.69,;3.46,9.72,;7.58,9.7,;8.14,11.14,)|
Show InChI InChI=1S/C27H21N5O3S/c1-18-24(26(33)32(30(18)2)19-11-5-3-6-12-19)25-23(36(34,35)20-13-7-4-8-14-20)17-28-27-29-21-15-9-10-16-22(21)31(25)27/h3-17H,1-2H3
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n/an/a 73n/an/an/an/an/a25



Cairo University



Assay Description
A 200-無 reaction system containing DPP-IV (Sigma), a test compound, and 25 mmol/L HEPES buffer (containing 140 mmol/L NaCl, 1% BSA, and 80 mmol/L Mg...


Chem Biol Drug Des 86: 1292-303 (2015)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2M32THN
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
Aurora kinase A


(Homo sapiens (Human))
BDBM50353274
PNG
(CHEMBL1830668)
Show SMILES Cc1cc2ncc(c(-c3ccccc3)n2n1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H15N3O2S/c1-14-12-18-20-13-17(25(23,24)16-10-6-3-7-11-16)19(22(18)21-14)15-8-4-2-5-9-15/h2-13H,1H3
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n/an/a 101n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins ...


Eur J Med Chem 46: 3690-5 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.033
BindingDB Entry DOI: 10.7270/Q2FX7BFK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50353275
PNG
(CHEMBL1830680)
Show SMILES O=S(=O)(c1ccccc1)c1cnc2ncnn2c1-c1ccccc1
Show InChI InChI=1S/C17H12N4O2S/c22-24(23,14-9-5-2-6-10-14)15-11-18-17-19-12-20-21(17)16(15)13-7-3-1-4-8-13/h1-12H
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n/an/a 104n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins ...


Eur J Med Chem 46: 3690-5 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.033
BindingDB Entry DOI: 10.7270/Q2FX7BFK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase-IV (DDP-4)


(Homo sapiens (Human))
BDBM167932
PNG
(1,5-Dimethyl-2-phenyl-4-(6-(phenylsulfonyl)-[1,2,4...)
Show SMILES Cc1c(-c2c(cnc3ncnn23)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C |(2.21,6.35,;3.68,6.83,;4.92,5.92,;4.92,4.38,;6.26,3.61,;6.26,2.07,;4.92,1.3,;3.59,2.07,;2.13,1.6,;1.22,2.84,;2.13,4.09,;3.59,3.61,;7.59,4.38,;6.82,5.72,;8.36,3.05,;8.92,5.15,;8.92,6.69,;10.26,7.46,;11.59,6.69,;11.59,5.15,;10.26,4.38,;6.17,6.83,;7.63,6.35,;5.69,8.29,;6.6,9.54,;5.97,10.95,;6.88,12.19,;8.41,12.03,;9.04,10.62,;8.13,9.38,;4.15,8.29,;3.25,9.54,)|
Show InChI InChI=1S/C22H18N6O3S/c1-15-19(21(29)28(26(15)2)16-9-5-3-6-10-16)20-18(13-23-22-24-14-25-27(20)22)32(30,31)17-11-7-4-8-12-17/h3-14H,1-2H3
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n/an/a 107n/an/an/an/an/a25



Cairo University



Assay Description
A 200-無 reaction system containing DPP-IV (Sigma), a test compound, and 25 mmol/L HEPES buffer (containing 140 mmol/L NaCl, 1% BSA, and 80 mmol/L Mg...


Chem Biol Drug Des 86: 1292-303 (2015)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2M32THN
More data for this
Ligand-Target Pair
Dipeptidyl peptidase-IV (DDP-4)


(Homo sapiens (Human))
BDBM167933
PNG
(7-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyra...)
Show SMILES Cc1c(-c2c(cnc3c(cnn23)C#N)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C |(2.21,6.35,;3.68,6.83,;4.92,5.92,;4.92,4.38,;6.26,3.61,;6.26,2.07,;4.92,1.3,;3.59,2.07,;2.13,1.6,;1.22,2.84,;2.13,4.09,;3.59,3.61,;1.65,.13,;1.17,-1.33,;7.59,4.38,;6.82,5.72,;8.36,3.05,;8.92,5.15,;8.92,6.69,;10.26,7.46,;11.59,6.69,;11.59,5.15,;10.26,4.38,;6.17,6.83,;7.63,6.35,;5.69,8.29,;6.6,9.54,;5.97,10.95,;6.88,12.19,;8.41,12.03,;9.04,10.62,;8.13,9.38,;4.15,8.29,;3.25,9.54,)|
Show InChI InChI=1S/C24H18N6O3S/c1-16-21(24(31)30(28(16)2)18-9-5-3-6-10-18)22-20(34(32,33)19-11-7-4-8-12-19)15-26-23-17(13-25)14-27-29(22)23/h3-12,14-15H,1-2H3
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n/an/a 112n/an/an/an/an/a25



Cairo University



Assay Description
A 200-無 reaction system containing DPP-IV (Sigma), a test compound, and 25 mmol/L HEPES buffer (containing 140 mmol/L NaCl, 1% BSA, and 80 mmol/L Mg...


Chem Biol Drug Des 86: 1292-303 (2015)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2M32THN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50353276
PNG
(CHEMBL1830671)
Show SMILES Clc1ccc(cc1)-c1cc2ncc(c(-c3ccccc3)n2n1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H16ClN3O2S/c25-19-13-11-17(12-14-19)21-15-23-26-16-22(31(29,30)20-9-5-2-6-10-20)24(28(23)27-21)18-7-3-1-4-8-18/h1-16H
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n/an/a 120n/an/an/an/an/an/a



Umm Al-Qura University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Aurora A kinase expressed in insect cells assessed as inhibition of [33P]gamma-ATP incorporation in substrate after 60 mins ...


Eur J Med Chem 46: 3690-5 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.033
BindingDB Entry DOI: 10.7270/Q2FX7BFK
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
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



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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50020725
PNG
(CHEMBL3291439)
Show SMILES COc1ccc(-c2nc(c(-c3ccc(Cl)cc3)n2C(=O)N2CCN(CCO)CC2)-c2ccc(Cl)cc2)c(OC(C)C)c1
Show InChI InChI=1S/C32H34Cl2N4O4/c1-21(2)42-28-20-26(41-3)12-13-27(28)31-35-29(22-4-8-24(33)9-5-22)30(23-6-10-25(34)11-7-23)38(31)32(40)37-16-14-36(15-17-37)18-19-39/h4-13,20-21,39H,14-19H2,1-3H3
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n/an/a 260n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53...


Eur J Med Chem 82: 472-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.082
BindingDB Entry DOI: 10.7270/Q2GT5PR8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase-IV (DDP-4)


(Homo sapiens (Human))
BDBM167934
PNG
(1,5-Dimethyl-2-phenyl-4-(2-phenyl-6-(phenylsulfony...)
Show SMILES Cc1c(-c2c(cnc3cc(nn23)-c2ccccc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C |(2.21,6.35,;3.68,6.83,;4.92,5.92,;4.92,4.38,;6.26,3.61,;6.26,2.07,;4.92,1.3,;3.59,2.07,;2.13,1.6,;1.22,2.84,;2.13,4.09,;3.59,3.61,;-.32,2.84,;-1.09,1.51,;-2.63,1.51,;-3.4,2.84,;-2.63,4.18,;-1.09,4.18,;7.59,4.38,;6.82,5.72,;8.36,3.05,;8.92,5.15,;8.92,6.69,;10.26,7.46,;11.59,6.69,;11.59,5.15,;10.26,4.38,;6.17,6.83,;7.63,6.35,;5.69,8.29,;6.6,9.54,;5.97,10.95,;6.88,12.19,;8.41,12.03,;9.04,10.62,;8.13,9.38,;4.15,8.29,;3.25,9.54,)|
Show InChI InChI=1S/C29H23N5O3S/c1-20-27(29(35)34(32(20)2)22-14-8-4-9-15-22)28-25(38(36,37)23-16-10-5-11-17-23)19-30-26-18-24(31-33(26)28)21-12-6-3-7-13-21/h3-19H,1-2H3
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n/an/a 313n/an/an/an/an/a25



Cairo University



Assay Description
A 200-無 reaction system containing DPP-IV (Sigma), a test compound, and 25 mmol/L HEPES buffer (containing 140 mmol/L NaCl, 1% BSA, and 80 mmol/L Mg...


Chem Biol Drug Des 86: 1292-303 (2015)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2M32THN
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50020716
PNG
(CHEMBL3286447)
Show SMILES Cc1[nH]c(c(c1-c1ccnc2nc3ccccc3n12)-c1ccccc1)-c1ccccc1 |(23.91,-24.16,;22.42,-23.76,;21.24,-24.74,;19.94,-23.91,;20.33,-22.42,;21.86,-22.33,;22.7,-21.04,;21.99,-19.67,;22.82,-18.37,;24.36,-18.44,;25.07,-19.81,;26.56,-20.2,;26.64,-21.74,;27.85,-22.7,;27.62,-24.22,;26.18,-24.78,;24.98,-23.82,;25.21,-22.3,;24.24,-21.11,;19.35,-21.23,;19.89,-19.78,;18.92,-18.6,;17.4,-18.85,;16.85,-20.28,;17.83,-21.47,;18.5,-24.47,;17.3,-23.51,;15.86,-24.07,;15.63,-25.59,;16.84,-26.55,;18.27,-25.99,)|
Show InChI InChI=1S/C27H20N4/c1-18-24(23-16-17-28-27-30-21-14-8-9-15-22(21)31(23)27)25(19-10-4-2-5-11-19)26(29-18)20-12-6-3-7-13-20/h2-17,29H,1H3
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n/an/a 360n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53...


Eur J Med Chem 82: 472-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.082
BindingDB Entry DOI: 10.7270/Q2GT5PR8
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50020717
PNG
(CHEMBL3291433)
Show SMILES Cc1[nH]c(c(c1-c1ccnc2[nH]c(=S)[nH]c(=O)c12)-c1ccccc1)-c1ccccc1 |(21.9,-22.75,;20.41,-22.34,;19.21,-23.29,;17.93,-22.44,;18.34,-20.96,;19.87,-20.89,;20.72,-19.61,;19.79,-18.37,;20.44,-16.96,;21.96,-16.79,;22.88,-18.03,;24.4,-17.85,;25.32,-19.09,;26.84,-18.92,;24.69,-20.5,;23.17,-20.67,;22.8,-22.17,;22.24,-19.43,;17.38,-19.76,;17.95,-18.32,;16.99,-17.11,;15.46,-17.35,;14.9,-18.78,;15.85,-19.98,;16.48,-22.98,;15.29,-22,;13.85,-22.54,;13.6,-24.06,;14.78,-25.04,;16.22,-24.5,)|
Show InChI InChI=1S/C24H18N4OS/c1-14-18(17-12-13-25-22-20(17)23(29)28-24(30)27-22)19(15-8-4-2-5-9-15)21(26-14)16-10-6-3-7-11-16/h2-13,26H,1H3,(H2,25,27,28,29,30)
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n/an/a 440n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53...


Eur J Med Chem 82: 472-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.082
BindingDB Entry DOI: 10.7270/Q2GT5PR8
More data for this
Ligand-Target Pair
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