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Compile Data Set for Download or QSAR

Found 13 hits from Chulabhorn Institute   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aromatase (CYP19)


(Homo sapiens (human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP19


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50335903
PNG
((3R,4R)-4,8-dihydroxy-3-((R)-2-hydroxypentyl)-6,7-...)
Show SMILES CCC[C@@H](O)C[C@H]1OC(=O)c2c(O)c(OC)c(OC)cc2[C@H]1O
Show InChI InChI=1S/C16H22O7/c1-4-5-8(17)6-10-13(18)9-7-11(21-2)15(22-3)14(19)12(9)16(20)23-10/h7-8,10,13,17-19H,4-6H2,1-3H3/t8-,10-,13-/m1/s1
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n/an/a>1.53E+4n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP19


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50335901
PNG
(CHEMBL1668327 | fusarentin 6,7-dimethylether)
Show SMILES CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(OC)c(O)c2C(=O)O1
Show InChI InChI=1S/C16H22O6/c1-4-5-10(17)8-11-6-9-7-12(20-2)15(21-3)14(18)13(9)16(19)22-11/h7,10-11,17-18H,4-6,8H2,1-3H3/t10-,11-/m0/s1
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n/an/a>1.61E+4n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP19


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50335899
PNG
(CHEMBL488513 | monocerin)
Show SMILES CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1
Show InChI InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1
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n/an/a>1.62E+4n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP19


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50335904
PNG
(CHEMBL1668329 | Colletotrialide)
Show SMILES CCCC(=O)CC[C@H]1OC(=O)c2c1cc(OC)c(OC)c2O
Show InChI InChI=1S/C16H20O6/c1-4-5-9(17)6-7-11-10-8-12(20-2)15(21-3)14(18)13(10)16(19)22-11/h8,11,18H,4-7H2,1-3H3/t11-/m1/s1
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n/an/a>1.62E+4n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP19


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50335902
PNG
(CHEMBL1668328 | fusarentin 6-methyl ether)
Show SMILES CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(O)c(O)c2C(=O)O1
Show InChI InChI=1S/C15H20O6/c1-3-4-9(16)7-10-5-8-6-11(20-2)13(17)14(18)12(8)15(19)21-10/h6,9-10,16-18H,3-5,7H2,1-2H3/t9-,10-/m0/s1
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n/an/a>1.68E+4n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP19


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50335900
PNG
((2S,3aR,9bR)-6,7-dihydroxy-8-methoxy-2-propyl-3,3a...)
Show SMILES CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(O)c(OC)cc3[C@H]2O1
Show InChI InChI=1S/C15H18O6/c1-3-4-7-5-10-14(20-7)8-6-9(19-2)12(16)13(17)11(8)15(18)21-10/h6-7,10,14,16-17H,3-5H2,1-2H3/t7-,10+,14+/m0/s1
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n/an/a>1.69E+4n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP19


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair
Xanthine oxidase


(Homo sapiens (Human))
BDBM50335903
PNG
((3R,4R)-4,8-dihydroxy-3-((R)-2-hydroxypentyl)-6,7-...)
Show SMILES CCC[C@@H](O)C[C@H]1OC(=O)c2c(O)c(OC)c(OC)cc2[C@H]1O
Show InChI InChI=1S/C16H22O7/c1-4-5-8(17)6-10-13(18)9-7-11(21-2)15(22-3)14(19)12(9)16(20)23-10/h7-8,10,13,17-19H,4-6H2,1-3H3/t8-,10-,13-/m1/s1
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n/an/a>6.12E+5n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of Xanthine oxidase


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair
Xanthine oxidase


(Homo sapiens (Human))
BDBM50335901
PNG
(CHEMBL1668327 | fusarentin 6,7-dimethylether)
Show SMILES CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(OC)c(O)c2C(=O)O1
Show InChI InChI=1S/C16H22O6/c1-4-5-10(17)8-11-6-9-7-12(20-2)15(21-3)14(18)13(9)16(19)22-11/h7,10-11,17-18H,4-6,8H2,1-3H3/t10-,11-/m0/s1
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n/an/a>6.44E+5n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of Xanthine oxidase


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair
Xanthine oxidase


(Homo sapiens (Human))
BDBM50335904
PNG
(CHEMBL1668329 | Colletotrialide)
Show SMILES CCCC(=O)CC[C@H]1OC(=O)c2c1cc(OC)c(OC)c2O
Show InChI InChI=1S/C16H20O6/c1-4-5-9(17)6-7-11-10-8-12(20-2)15(21-3)14(18)13(10)16(19)22-11/h8,11,18H,4-7H2,1-3H3/t11-/m1/s1
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n/an/a>6.48E+5n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of Xanthine oxidase


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair
Xanthine oxidase


(Homo sapiens (Human))
BDBM50335899
PNG
(CHEMBL488513 | monocerin)
Show SMILES CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1
Show InChI InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1
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n/an/a>6.48E+5n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of Xanthine oxidase


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair
Xanthine oxidase


(Homo sapiens (Human))
BDBM50335902
PNG
(CHEMBL1668328 | fusarentin 6-methyl ether)
Show SMILES CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(O)c(O)c2C(=O)O1
Show InChI InChI=1S/C15H20O6/c1-3-4-9(16)7-10-5-8-6-11(20-2)13(17)14(18)12(8)15(19)21-10/h6,9-10,16-18H,3-5,7H2,1-2H3/t9-,10-/m0/s1
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n/an/a>6.75E+5n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of Xanthine oxidase


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair
Xanthine oxidase


(Homo sapiens (Human))
BDBM50335900
PNG
((2S,3aR,9bR)-6,7-dihydroxy-8-methoxy-2-propyl-3,3a...)
Show SMILES CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(O)c(OC)cc3[C@H]2O1
Show InChI InChI=1S/C15H18O6/c1-3-4-7-5-10-14(20-7)8-6-9(19-2)12(16)13(17)11(8)15(18)21-10/h6-7,10,14,16-17H,3-5H2,1-2H3/t7-,10+,14+/m0/s1
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n/an/a>6.79E+5n/an/an/an/an/an/a



Chulabhorn Institute

Curated by ChEMBL


Assay Description
Inhibition of Xanthine oxidase


J Nat Prod 74: 79-81 (2011)


Article DOI: 10.1021/np1003752
BindingDB Entry DOI: 10.7270/Q24X58SP
More data for this
Ligand-Target Pair