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13 molecules are shown

Wt: 286.4
BDBM8592
Purchase
Wt: 314.4
BDBM50014299
Wt: 300.4
BDBM50014311
Wt: 314.4
BDBM50014322
Wt: 286.4
BDBM50025428
Purchase
Wt: 272.3
BDBM50039160
Purchase
Wt: 300.4
BDBM50041362
Wt: 328.4
BDBM50041363
Wt: 328.4
BDBM50041364
Wt: 342.5
BDBM50041365
Wt: 328.4
BDBM50041369
Wt: 300.4
BDBM50041375
Wt: 314.4
BDBM50041376

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 8592,50014299,50014311,50014322,50025428,50039160,50041362,50041363,50041364,50041365,50041369,50041375,50041376   
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))
BDBM50041376
PNG
((R)-6-Ethyl-10,13-dimethyl-1,6,7,8,9,10,11,12,13,1...)
Show SMILES CC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C21H30O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h12-13,15-17H,4-11H2,1-3H3/t13-,15?,16?,17?,20?,21?/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome Cytochrome P450 19A1


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50014299
PNG
(2,2,10,13-Tetramethyl-1,6,7,8,9,10,11,12,13,14,15,...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)C(C)(C)C[C@]34C)C1CCC2=O
Show InChI InChI=1S/C21H30O2/c1-19(2)12-21(4)13(11-18(19)23)5-6-14-15-7-8-17(22)20(15,3)10-9-16(14)21/h11,14-16H,5-10,12H2,1-4H3/t14?,15?,16?,20-,21-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 19A1


J Med Chem 33: 2933-42 (1990)


Article DOI: 10.1021/jm00173a001
BindingDB Entry DOI: 10.7270/Q2VM4CW9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041369
PNG
((R)-10,13-Dimethyl-6-propyl-1,6,7,8,9,10,11,12,13,...)
Show SMILES CCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C22H32O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h13-14,16-18H,4-12H2,1-3H3/t14-,16?,17?,18?,21?,22?/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome Cytochrome P450 19A1


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041362
PNG
((S)-6,10,13-Trimethyl-1,6,7,8,9,10,11,12,13,14,15,...)
Show SMILES C[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C20H28O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16H,4-10H2,1-3H3/t12-,14?,15?,16?,19?,20?/m0/s1
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5.60n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome Cytochrome P450 19A1


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041365
PNG
((R)-6-Butyl-10,13-dimethyl-1,6,7,8,9,10,11,12,13,1...)
Show SMILES CCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C23H34O2/c1-4-5-6-15-13-17-18-7-8-21(25)23(18,3)12-10-19(17)22(2)11-9-16(24)14-20(15)22/h14-15,17-19H,4-13H2,1-3H3/t15-,17?,18?,19?,22?,23?/m1/s1
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8.80n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome Cytochrome P450 19A1


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50014311
PNG
(10-Ethyl-13-methyl-1,6,7,8,9,10,11,12,13,14,15,16-...)
Show SMILES CC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CCC21
Show InChI InChI=1S/C20H28O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h12,15-17H,3-11H2,1-2H3/t15?,16?,17?,19-,20-/m0/s1
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9n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 19A1


J Med Chem 33: 2933-42 (1990)


Article DOI: 10.1021/jm00173a001
BindingDB Entry DOI: 10.7270/Q2VM4CW9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041375
PNG
((R)-6,10,13-Trimethyl-1,6,7,8,9,10,11,12,13,14,15,...)
Show SMILES C[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C20H28O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16H,4-10H2,1-3H3/t12-,14?,15?,16?,19?,20?/m1/s1
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11n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome Cytochrome P450 19A1


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM8592
PNG
((2R,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
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20 -10.9 300n/an/an/an/a7.537



Tohoku College of Pharmacy



Assay Description
The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...


J Med Chem 39: 1033-8 (1996)


Article DOI: 10.1021/jm950720u
BindingDB Entry DOI: 10.7270/Q21V5C6P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50025428
PNG
(10,13-Dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dode...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3
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20n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for aromatase cytochrome P45019A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


Article DOI: 10.1021/jm00040a012
BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041364
PNG
((S)-6-Isopropyl-10,13-dimethyl-1,6,7,8,9,10,11,12,...)
Show SMILES CC(C)[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C22H32O2/c1-13(2)15-12-16-17-5-6-20(24)22(17,4)10-8-18(16)21(3)9-7-14(23)11-19(15)21/h11,13,15-18H,5-10,12H2,1-4H3/t15-,16?,17?,18?,21?,22?/m0/s1
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22n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome aromatase Cytochrome P450 19A1


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041363
PNG
((R)-6-Isopropyl-10,13-dimethyl-1,6,7,8,9,10,11,12,...)
Show SMILES CC(C)[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C22H32O2/c1-13(2)15-12-16-17-5-6-20(24)22(17,4)10-8-18(16)21(3)9-7-14(23)11-19(15)21/h11,13,15-18H,5-10,12H2,1-4H3/t15-,16?,17?,18?,21?,22?/m1/s1
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31n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome aromatase Cytochrome P450 19A1


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50039160
PNG
(13-Methyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahyd...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2=O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3
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140n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Binding affinity for aromatase cytochrome P45019A1 by analysis of Dixon plot


J Med Chem 37: 2198-205 (1994)


Article DOI: 10.1021/jm00040a012
BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50014322
PNG
(13-Methyl-10-propyl-1,6,7,8,9,10,11,12,13,14,15,16...)
Show SMILES CCC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CCC21
Show InChI InChI=1S/C21H30O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h13,16-18H,3-12H2,1-2H3/t16?,17?,18?,20-,21-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity was measured on Cytochrome P450 19A1


J Med Chem 33: 2933-42 (1990)


Article DOI: 10.1021/jm00173a001
BindingDB Entry DOI: 10.7270/Q2VM4CW9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041376
PNG
((R)-6-Ethyl-10,13-dimethyl-1,6,7,8,9,10,11,12,13,1...)
Show SMILES CC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C21H30O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h12-13,15-17H,4-11H2,1-3H3/t13-,15?,16?,17?,20?,21?/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041375
PNG
((R)-6,10,13-Trimethyl-1,6,7,8,9,10,11,12,13,14,15,...)
Show SMILES C[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C20H28O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16H,4-10H2,1-3H3/t12-,14?,15?,16?,19?,20?/m1/s1
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n/an/a 720n/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041365
PNG
((R)-6-Butyl-10,13-dimethyl-1,6,7,8,9,10,11,12,13,1...)
Show SMILES CCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C23H34O2/c1-4-5-6-15-13-17-18-7-8-21(25)23(18,3)12-10-19(17)22(2)11-9-16(24)14-20(15)22/h14-15,17-19H,4-13H2,1-3H3/t15-,17?,18?,19?,22?,23?/m1/s1
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n/an/a 510n/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041362
PNG
((S)-6,10,13-Trimethyl-1,6,7,8,9,10,11,12,13,14,15,...)
Show SMILES C[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C20H28O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16H,4-10H2,1-3H3/t12-,14?,15?,16?,19?,20?/m0/s1
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n/an/a 350n/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041363
PNG
((R)-6-Isopropyl-10,13-dimethyl-1,6,7,8,9,10,11,12,...)
Show SMILES CC(C)[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C22H32O2/c1-13(2)15-12-16-17-5-6-20(24)22(17,4)10-8-18(16)21(3)9-7-14(23)11-19(15)21/h11,13,15-18H,5-10,12H2,1-4H3/t15-,16?,17?,18?,21?,22?/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041369
PNG
((R)-10,13-Dimethyl-6-propyl-1,6,7,8,9,10,11,12,13,...)
Show SMILES CCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C22H32O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h13-14,16-18H,4-12H2,1-3H3/t14-,16?,17?,18?,21?,22?/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50041364
PNG
((S)-6-Isopropyl-10,13-dimethyl-1,6,7,8,9,10,11,12,...)
Show SMILES CC(C)[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
Show InChI InChI=1S/C22H32O2/c1-13(2)15-12-16-17-5-6-20(24)22(17,4)10-8-18(16)21(3)9-7-14(23)11-19(15)21/h11,13,15-18H,5-10,12H2,1-4H3/t15-,16?,17?,18?,21?,22?/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min


J Med Chem 37: 1312-9 (1994)


Article DOI: 10.1021/jm00035a011
BindingDB Entry DOI: 10.7270/Q2NZ86PN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50025428
PNG
(10,13-Dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dode...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3
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n/an/a 300n/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
In vitro competetitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes


J Med Chem 37: 2198-205 (1994)


Article DOI: 10.1021/jm00040a012
BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50039160
PNG
(13-Methyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahyd...)
Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2=O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
In vitro competetitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes


J Med Chem 37: 2198-205 (1994)


Article DOI: 10.1021/jm00040a012
BindingDB Entry DOI: 10.7270/Q22F7MG3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)