UCSF

ZINC00066039

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 Yes

Popular Name: 9H-Pyrido[3,4-b]indole 9H-Pyrido[3,4-b]indole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 244-63-3 , 7259-44-1 , [244-63-3] , [7259-44-1]

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) 2.37 5.41 -33.63 2 2 1 30 169.207 0 ↓
Mid Mid (pH 6-8) 2.37 4.93 -6.31 1 2 0 29 168.199 0 ↓

Vendor Notes

Note Type Comments Provided By
biological_source Alkaloid from Chrysophyllum lacourtianum, Nocardia sp. and Streptomyces sp., also present in tobacco smoke, Catharanthus roseus leaves, Lolium perenne and Festuca arundinacea ( ZereneX Building Blocks
Mp [°C] 199 - 201 Acros Organics
MP 199-201 °C Indofine
MP 201 TCI
Purity 95% Fluorochem
UniProt Database Links AOXC_MOUSE; GSTF2_ARATH; GSTF3_ARATH ChEBI
PUBCHEM_PATENT_ID EP0011059A1; EP0039804A1; EP0042592A1; EP0042593A1; EP0054507A2; EP0101574A1; EP0109921A1; EP0110813A2; EP0110814A2; EP0111090A1; EP0130140A2; EP0130141A2; EP0130303A1; EP0137390A1; EP0148660A1; EP0172446A2; EP0190987A2; EP0190987B1; EP0197389A2; EP019739 IBM Patent Data
H phrase H302: Harmful if swallowed Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
biological_use Plant growth and enzyme inhibitor IBScreen Bioactives
Therapy plant growth inhibitor; mutagen SMDC Life and Maybridge (building blocks)
R phrase R22: Harmful if swallowed. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
mechanism Sympatholytic-alpha IBScreen Bioactives
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1620 0.62 Binding ≤ 10μM
GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 1620 0.62 Binding ≤ 10μM
GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 1620 0.62 Binding ≤ 10μM
I23O1-3-E Indoleamine 2,3-dioxygenase 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 120 0.75 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 1620 0.62 Binding ≤ 10μM
Z100497-1-O Bovine Viral Diarrhea Virus (cluster #1 Of 3), Other Other 8800 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 120 0.75 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 1620 0.62 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 1620 0.62 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 1620 0.62 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 1620 0.62 Binding ≤ 10μM
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 120 0.75 Binding ≤ 10μM
Z100497 Z100497 Bovine Viral Diarrhea Virus 8800 0.54 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
GABA A receptor activation
Ligand-gated ion channel transport
Tryptophan catabolism

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

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