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PubMed code 18462007

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50213251
PNG
((rac)-7-hydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl...)
Show SMILES CC(C)=CCc1cc(ccc1O)C1CC(=O)c2ccc(O)cc2O1
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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Article
PubMed
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
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50241582
PNG
((S)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxyme...)
Show SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
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Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Universidade Federal de Minas Gerais

Curated by ChEMBL


Assay Description
Inhibition of aromatase


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
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50271143
PNG
((3R,4R)-(-)-6-methoxy-1-oxo-3-pentyl-3,4-dihydro-1...)
Show SMILES CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O
Show InChI InChI=1S/C17H22O5/c1-4-5-6-7-15-16(21-11(2)18)14-10-12(20-3)8-9-13(14)17(19)22-15/h8-10,15-16H,4-7H2,1-3H3/t15-,16-/m1/s1
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Article
PubMed
n/an/a 3.80E+4n/an/an/an/an/an/a



Universidade Federal de Minas Gerais

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


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
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50213251
PNG
((rac)-7-hydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl...)
Show SMILES CC(C)=CCc1cc(ccc1O)C1CC(=O)c2ccc(O)cc2O1
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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Article
PubMed
n/an/a 4.10E+4n/an/an/an/an/an/a



Universidade Federal de Minas Gerais

Curated by ChEMBL


Assay Description
Inhibition of aromatase by fluorimetric 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
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50213251
PNG
((rac)-7-hydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl...)
Show SMILES CC(C)=CCc1cc(ccc1O)C1CC(=O)c2ccc(O)cc2O1
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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Article
PubMed
n/an/a 6.20E+4n/an/an/an/an/an/a



Universidade Federal de Minas Gerais

Curated by ChEMBL


Assay Description
Inhibition of aromatase by fluorimetric high throughput 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
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50271143
PNG
((3R,4R)-(-)-6-methoxy-1-oxo-3-pentyl-3,4-dihydro-1...)
Show SMILES CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O
Show InChI InChI=1S/C17H22O5/c1-4-5-6-7-15-16(21-11(2)18)14-10-12(20-3)8-9-13(14)17(19)22-15/h8-10,15-16H,4-7H2,1-3H3/t15-,16-/m1/s1
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Article
PubMed
n/an/a>6.50E+4n/an/an/an/an/an/a



Universidade Federal de Minas Gerais

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8


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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50271143
PNG
((3R,4R)-(-)-6-methoxy-1-oxo-3-pentyl-3,4-dihydro-1...)
Show SMILES CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O
Show InChI InChI=1S/C17H22O5/c1-4-5-6-7-15-16(21-11(2)18)14-10-12(20-3)8-9-13(14)17(19)22-15/h8-10,15-16H,4-7H2,1-3H3/t15-,16-/m1/s1
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PubMed
n/an/a>6.50E+4n/an/an/an/an/an/a



Universidade Federal de Minas Gerais

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
* indicates data uncertainty>20%