Reaction Details Report a problem with these data
Target
Aromatase
Ligand
BDBM50298230
Substrate
n/a
Meas. Tech.
ChEMBL_587475 (CHEMBL1043909)
IC50
24400±n/a nM
Citation
 Pontius, A; Krick, A; Mesry, R; Kehraus, S; Foegen, SE; Mu¨ller, M; Klimo, K; Gerha¨user, C; Ko¨nig, GM Monodictyochromes A and B, Dimeric Xanthone Derivatives from the Marine Algicolous Fungus Monodictys putredinis. J Nat Prod 71:1793-1799 (2008) [PubMed]  Article 
Target
Name:
Aromatase
Synonyms:
ARO1 | Aromatase | CP19A_HUMAN | CYAR | CYP19 | CYP19A1 | CYPXIX | Cytochrome P-450AROM | Cytochrome P450 19A1 | Cytochrome P450 2C19 | Cytochrome P450-C19 (CYP19) | Estrogen synthetase | FL cytokine receptor precursor | P-450AROM
Type:
Enzyme
Mol. Mass.:
57888.92
Organism:
Homo sapiens (Human)
Description:
P11511
Residue:
503
Sequence:
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH
  
Inhibitor
Name:
BDBM50298230
Synonyms:
CHEMBL586557 | Monodictyochromone A
Type:
Small organic molecule
Emp. Form.:
C30H30O11
Mol. Mass.:
566.5526
SMILES:
C[C@H]1CC(=O)O[C@H]1[C@@]1(C)CC(=O)c2c(O)c(ccc2O1)-c1c(C)cc(O)c2C(=O)C[C@](C)(Oc12)[C@@H]1OC(=O)C[C@H]1O |r,wU:6.7,1.0,34.38,wD:39.45,30.33,7.8,(-4.23,-9.24,;-5.36,-8.2,;-6.87,-8.51,;-7.63,-7.18,;-9.16,-7.01,;-6.6,-6.04,;-5.18,-6.67,;-3.84,-5.9,;-2.51,-6.67,;-5.17,-5.14,;-5.18,-3.61,;-6.51,-2.84,;-3.86,-2.84,;-3.86,-1.29,;-5.19,-.52,;-2.52,-.52,;-1.19,-1.28,;-1.18,-2.82,;-2.52,-3.6,;-2.51,-5.13,;-2.52,1.02,;-3.85,1.78,;-5.18,1.01,;-3.85,3.32,;-2.52,4.1,;-2.52,5.64,;-1.19,3.32,;.14,4.09,;.14,5.63,;1.47,3.31,;1.46,1.77,;1.45,.23,;.12,1.01,;-1.2,1.78,;2.79,2.54,;4.19,1.91,;5.22,3.05,;6.75,2.89,;4.45,4.38,;2.95,4.06,;1.81,5.09,)|
Structure:
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