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Compile Data Set for Download or QSAR

Found 344 hits with Last Name = 'papakyriakou' and Initial = 'a'   
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 1B1


(Homo sapiens (Human))
BDBM23415
PNG
(5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
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7n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23414
PNG
(5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chr...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
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16n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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16n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50236826
PNG
(CHEMBL4065841)
Show SMILES N[C@@H](CCc1ccccc1)P(O)(=O)C[C@@H](CC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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18n/an/an/an/an/an/an/an/a



National Center for Scientific Research Demokritos

Curated by ChEMBL




J Med Chem 60: 2963-2972 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01890
BindingDB Entry DOI: 10.7270/Q29G5Q35
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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23n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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27n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50344054
PNG
(3',5-dihydroxy-4',6,7-trimethoxy flavone | 6-metho...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
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35n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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42n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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43n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM23415
PNG
(5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
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45n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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56n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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64n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM23414
PNG
(5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chr...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
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89n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50236826
PNG
(CHEMBL4065841)
Show SMILES N[C@@H](CCc1ccccc1)P(O)(=O)C[C@@H](CC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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200n/an/an/an/an/an/an/an/a



National Center for Scientific Research Demokritos

Curated by ChEMBL




J Med Chem 60: 2963-2972 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01890
BindingDB Entry DOI: 10.7270/Q29G5Q35
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50344054
PNG
(3',5-dihydroxy-4',6,7-trimethoxy flavone | 6-metho...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
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210n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23411
PNG
(5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H
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220n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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260n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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370n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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390n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50134461
PNG
(2-(3-Hydroxy-4-methoxy-phenyl)-5,6,7-trimethoxy-ch...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3
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630n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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660n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50134461
PNG
(2-(3-Hydroxy-4-methoxy-phenyl)-5,6,7-trimethoxy-ch...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3
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670n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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750n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50025321
PNG
(2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-c...)
Show SMILES COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
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>800n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50025321
PNG
(2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-c...)
Show SMILES COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
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>800n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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890n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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1.22E+3n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM23411
PNG
(5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H
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1.64E+3n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50187658
PNG
(4',5-dihydroxy-7-methoxy flavone | 4',5-dihydroxy-...)
Show SMILES COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)cc1
Show InChI InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
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>2.34E+3n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50187658
PNG
(4',5-dihydroxy-7-methoxy flavone | 4',5-dihydroxy-...)
Show SMILES COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)cc1
Show InChI InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
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>2.34E+3n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50236826
PNG
(CHEMBL4065841)
Show SMILES N[C@@H](CCc1ccccc1)P(O)(=O)C[C@@H](CC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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3.50E+3n/an/an/an/an/an/an/an/a



National Center for Scientific Research Demokritos

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]citalopram to (SERT) serotonin transporter in rat striatum


J Med Chem 60: 2963-2972 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01890
BindingDB Entry DOI: 10.7270/Q29G5Q35
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245396
PNG
(CHEMBL4101200)
PDB

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



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245391
PNG
(CHEMBL4095882)
PDB

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n/an/a 4n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245390
PNG
(CHEMBL4077855)
PDB

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n/an/a 9n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245400
PNG
(CHEMBL4099107)
PDB

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n/an/a 10n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Endoplasmic reticulum aminopeptidase 2


(Homo sapiens (Human))
BDBM50076744
PNG
(CHEMBL3416733)
Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C27H37N4O4P/c1-18(2)14-21(17-36(34,35)25(28)13-12-19-8-4-3-5-9-19)27(33)31-24(26(29)32)15-20-16-30-23-11-7-6-10-22(20)23/h3-11,16,18,21,24-25,30H,12-15,17,28H2,1-2H3,(H2,29,32)(H,31,33)(H,34,35)/t21-,24+,25-/s2
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n/an/a 11n/an/an/an/an/an/a



National Center for Scientific Research"Demokritos"

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as s...


J Med Chem 58: 1524-43 (2015)


Article DOI: 10.1021/jm501867s
BindingDB Entry DOI: 10.7270/Q2Z321B0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aminopeptidase


(Homo sapiens (Human))
BDBM50245382
PNG
(CHEMBL4080145)
PDB

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n/an/a 13n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245388
PNG
(CHEMBL4081073)
PDB

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n/an/a 13n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245349
PNG
(CHEMBL4089555)
PDB

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n/an/a 14n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245428
PNG
(CHEMBL4069576)
PDB

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n/an/a 16n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245399
PNG
(CHEMBL4069425)
PDB

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n/an/a 18n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245383
PNG
(CHEMBL4104383)
PDB

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n/an/a 20n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245446
PNG
(CHEMBL4094131)
PDB

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n/an/a 21n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245354
PNG
(CHEMBL4097268)
PDB

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n/an/a 29n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50076744
PNG
(CHEMBL3416733)
Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C27H37N4O4P/c1-18(2)14-21(17-36(34,35)25(28)13-12-19-8-4-3-5-9-19)27(33)31-24(26(29)32)15-20-16-30-23-11-7-6-10-22(20)23/h3-11,16,18,21,24-25,30H,12-15,17,28H2,1-2H3,(H2,29,32)(H,31,33)(H,34,35)/t21-,24+,25-/s2
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n/an/a 30n/an/an/an/an/an/a



National Center for Scientific Research"Demokritos"

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as su...


J Med Chem 58: 1524-43 (2015)


Article DOI: 10.1021/jm501867s
BindingDB Entry DOI: 10.7270/Q2Z321B0
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50236826
PNG
(CHEMBL4065841)
Show SMILES N[C@@H](CCc1ccccc1)P(O)(=O)C[C@@H](CC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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n/an/a 32n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aminopeptidase


(Homo sapiens (Human))
BDBM50245347
PNG
(CHEMBL4081682)
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n/an/a 32n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Endoplasmic reticulum aminopeptidase 1


(Homo sapiens (Human))
BDBM50076744
PNG
(CHEMBL3416733)
Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C27H37N4O4P/c1-18(2)14-21(17-36(34,35)25(28)13-12-19-8-4-3-5-9-19)27(33)31-24(26(29)32)15-20-16-30-23-11-7-6-10-22(20)23/h3-11,16,18,21,24-25,30H,12-15,17,28H2,1-2H3,(H2,29,32)(H,31,33)(H,34,35)/t21-,24+,25-/s2
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n/an/a 33n/an/an/an/an/an/a



National Center for Scientific Research"Demokritos"

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 1...


J Med Chem 58: 1524-43 (2015)


Article DOI: 10.1021/jm501867s
BindingDB Entry DOI: 10.7270/Q2Z321B0
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245391
PNG
(CHEMBL4095882)
PDB
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n/an/a 33n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
Aminopeptidase


(Homo sapiens (Human))
BDBM50245401
PNG
(CHEMBL4103640)
PDB

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n/an/a 34n/an/an/an/an/an/a



National and Kapodistrian University of Athens

Curated by ChEMBL




J Med Chem 59: 9107-9123 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01031
More data for this
Ligand-Target Pair
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