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PDB code 3S7S

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits 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)

  (503/503 = 100%)
(Homo sapiens (human))
BDBM50398447
PNG
(Aromasin | EXEMESTANE)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C20H24O2/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/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase using [1beta-3H] androstenedione as substrate after 15 mins by liquid scintillation counting


Eur J Med Chem 87: 336-45 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase (CYP19)

  (503/503 = 100%)
(Homo sapiens (human))
BDBM50398447
PNG
(Aromasin | EXEMESTANE)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C20H24O2/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/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
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n/an/a 50.1n/an/an/an/an/an/a



State University of New York Upstate Medical University

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method


J Med Chem 55: 8464-76 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase (CYP19)

  (503/503 = 100%)
(Homo sapiens (human))
BDBM50398447
PNG
(Aromasin | EXEMESTANE)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C20H24O2/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/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
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KEGG
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PC cid
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PubMed
n/an/a 900n/an/an/an/an/an/a



University of Coimbra

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome aromatase expressed in human MCF7 cells using [1beta-3H] androstenedione as substrate after 1 hr by liquid sc...


Eur J Med Chem 87: 336-45 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output