UCSF

ZINC03871633

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 20 No

Popular Name: Baicalein Baicalein

Find On: PubMed — Wikipedia — Google

CAS Numbers: 27462-75-5; 491-67-8 , 491-67-8 , 91-67-8 , [491-67-8]

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) 2.68 2.34 -12.66 3 5 0 91 270.24 1 ↓
Hi High (pH 8-9.5) 2.23 3.08 -43.19 2 5 -1 94 269.232 1 ↓

Vendor Notes

Note Type Comments Provided By
SOLUBILITY .; Soluble in Chloroform Indofine
MP 265 TCI
Melting_Point 268-270? Alfa-Aesar
Melting_Point 268-270° Alfa-Aesar
M.P. 270-271 C Indofine
MP 270-271o C Indofine
Therapy antiviral (HIV) SMDC MicroSource
mechanism ICAM 1 antagonist IBScreen Bioactives
biological_source Isol. from Scutellaria spp. and other plants ZereneX Building Blocks
Target Matrix metalloproteinase-9(P14780)&Adiponectin(Q15848)&Collagen alpha-1(VII) chain(Q02388)&Neuronal acetylcholine receptor subunit alpha-4(P43681)&Collagen alpha-1(I) chain(P02452)&Transforming growth factor beta-1(P01137)&Protein kinase C beta type(P0577 Herbal Ingredients Targets
Target P450 Selleck Chemicals
biological_use Shows anti-HIV activity IBScreen Bioactives
SOLUBILITY Soluble in Chloroform Indofine
UniProt Database Links UBGAT_SCUBA ChEBI
APPEARANCE Yellow to yellow green solid Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6530 0.36 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 5623 0.37 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 5623 0.37 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 5623 0.37 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 5623 0.37 Binding ≤ 10μM
GBRA5-6-E GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 5623 0.37 Binding ≤ 10μM
GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 5623 0.37 Binding ≤ 10μM
KD4DL-1-E Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic Eukaryotes 4330 0.38 Binding ≤ 10μM
LOX12-2-E Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic Eukaryotes 860 0.42 Binding ≤ 10μM
LOX15-1-E Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic Eukaryotes 9100 0.35 Binding ≤ 10μM
LX12L-1-E Arachidonate 12-lipoxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.55 Binding ≤ 10μM
LX15B-1-E Arachidonate 15-lipoxygenase, Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.46 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 3300 0.38 Binding ≤ 10μM
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic Eukaryotes 10000 0.35 Functional ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1220 0.41 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 260 0.46 ADME/T ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10000 0.35 Functional ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 4300 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LX12L_RAT Q02759 Arachidonate 12-lipoxygenase, Rat 15 0.55 Binding ≤ 1μM
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 860 0.42 Binding ≤ 1μM
LOX15_HUMAN P16050 Arachidonate 15-lipoxygenase, Human 600 0.44 Binding ≤ 1μM
LX15B_RAT Q8K4F2 Arachidonate 15-lipoxygenase, Type II, Rat 260 0.46 Binding ≤ 1μM
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 1600 0.41 Binding ≤ 10μM
LX12L_RAT Q02759 Arachidonate 12-lipoxygenase, Rat 15 0.55 Binding ≤ 10μM
LOX15_HUMAN P16050 Arachidonate 15-lipoxygenase, Human 600 0.44 Binding ≤ 10μM
LX15B_RAT Q8K4F2 Arachidonate 15-lipoxygenase, Type II, Rat 260 0.46 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 6530 0.36 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 5623.41325 0.37 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 5623.41325 0.37 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 5623.41325 0.37 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 5623.41325 0.37 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 5623.41325 0.37 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 5623.41325 0.37 Binding ≤ 10μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 1200 0.41 Binding ≤ 10μM
KD4DL_HUMAN B2RXH2 Lysine-specific Demethylase 4D-like, Human 3000 0.39 Binding ≤ 10μM
XDH_BOVIN P80457 Xanthine Dehydrogenase, Bovin 3300 0.38 Binding ≤ 10μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 2790 0.39 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 10000 0.35 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 10000 0.35 Functional ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 1220 0.41 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 260 0.46 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of NIMA Kinases NEK9, NEK6, NEK7
APC/C:Cdc20 mediated degradation of Cyclin B
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Condensation of Prometaphase Chromosomes
Condensation of Prophase Chromosomes
Cyclin A/B1 associated events during G2/M transition
Cyclin B2 mediated events
Depolymerisation of the Nuclear Lamina
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
Endogenous sterols
ERK1 activation
G0 and Early G1
G1/S-Specific Transcription
G2/M DNA replication checkpoint
GABA A receptor activation
Golgi Cisternae Pericentriolar Stack Reorganization
Ligand-gated ion channel transport
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MASTL Facilitates Mitotic Progression
Nuclear Pore Complex (NPC) Disassembly
Phosphorylation of Emi1
Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 com
Phosphorylation of the APC/C
PPARA activates gene expression
Purine catabolism
Recruitment of mitotic centrosome proteins and complexes
Recruitment of NuMA to mitotic centrosomes
Regulation of APC/C activators between G1/S and early anaphase
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of 12-eicosatetraenoic acid derivatives
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Synthesis of Hepoxilins (HX) and Trioxilins (TrX)
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Synthesis of Lipoxins (LX)
Xenobiotics

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

No pre-computed analogs available. Try a structural similarity search.