UCSF

ZINC00057674

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 17 Yes

Popular Name: Flavone Flavone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 525-82-6 , 54849-74-0 , [525-82-6]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.74 8.29 -10.1 0 2 0 30 222.243 1 ↓

Vendor Notes

Note Type Comments Provided By
BP 185 / 1 TCI
ALOGPS_SOLUBILITY 8.19e-03 g/l DrugBank-experimental
mp 94 - 97 MolMall (formerly Molecular Diversity Preservation International)
MP 95 TCI
Mp [°C] 95 - 98 Acros Organics
Melting_Point 95-98? Alfa-Aesar
Melting_Point 95-98° Alfa-Aesar
MP 96-97o C Indofine
M.P. 97-99 C Indofine
mp >300 MolMall (formerly Molecular Diversity Preservation International)
Target Cyclin-A2(P20248)&Protein CBFA2T1(Q06455)&Cell division protein kinase 4(P11802)&Apoptosis regulator Bcl-2(P10415)&Bcl-2-like protein 1(Q07817)&Cellular tumor antigen p53(P04637)&Cyclin-dependent kinase inhibitor 1(P38936)&Caspase-9(P55211)&Apoptosis regu Herbal Ingredients Targets
Patent Database Links EP1127572; EP1502595; US2005171149; US2007032543; WO2005092876; WO2006040621; WO2006094357 ChEBI
UniProt Database Links FNSI_PETCR; FOMT1_WHEAT; FOMT2_WHEAT; OMT1_ARATH; OMT1_ORYSJ; Q8OMT_MENPI ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
SOLUBILITY Soluble in Acetone or Methanol Indofine
APPEARANCE White prisms Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3280 0.45 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 3450 0.45 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3450 0.45 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA5-6-E GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRE-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRG1-5-E GABA Receptor Gamma-1 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRG3-4-E GABA Receptor Gamma-3 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRT-4-E GABA Receptor Theta Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 5900 0.43 Functional ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 4200 0.44 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 2 0.72 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 500 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 8 0.67 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1000 0.49 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 1000 0.49 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 1000 0.49 Binding ≤ 1μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 1000 0.49 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 1000 0.49 Binding ≤ 1μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 1000 0.49 Binding ≤ 1μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 17 0.64 Binding ≤ 1μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 17 0.64 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 17 0.64 Binding ≤ 1μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 17 0.64 Binding ≤ 1μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 17 0.64 Binding ≤ 1μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 17 0.64 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 17 0.64 Binding ≤ 1μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 17 0.64 Binding ≤ 1μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 17 0.64 Binding ≤ 1μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 17 0.64 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 1000 0.49 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 3280 0.45 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 3450 0.45 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 3450 0.45 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 8 0.67 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1000 0.49 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 1000 0.49 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 1000 0.49 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 1000 0.49 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 1000 0.49 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 1000 0.49 Binding ≤ 10μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 17 0.64 Binding ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 17 0.64 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 17 0.64 Binding ≤ 10μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 17 0.64 Binding ≤ 10μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 17 0.64 Binding ≤ 10μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 17 0.64 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 17 0.64 Binding ≤ 10μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 17 0.64 Binding ≤ 10μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 17 0.64 Binding ≤ 10μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 17 0.64 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 1000 0.49 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 5900 0.43 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2 0.72 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 500 0.52 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Endogenous sterols
Estrogen biosynthesis
G alpha (i) signalling events
G alpha (s) signalling events
GABA A receptor activation
Ligand-gated ion channel transport
NGF-independant TRKA activation
Nuclear Receptor transcription pathway

Analogs ( Draw Identity 99% 90% 80% 70% )