UCSF

ZINC06069162

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 4th, 2006 14 Yes

Popular Name: 1-Methyl-9H-beta-carboline 1-Methyl-9H-beta-carboline

Find On: PubMed — Wikipedia — Google

CAS Numbers: 21655-84-5 , 486-84-0 , 86-84-0 , CAS# 486-84-0 , [486-84-0]

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) 2.59 5.96 -30.63 2 2 1 30 183.234 0 ↓
Hi High (pH 8-9.5) 2.59 5.54 -6.71 1 2 0 29 182.226 0 ↓

Vendor Notes

Note Type Comments Provided By
biological_source Alkaloid from Arariba rubra (Rubiaceae), Passiflora incarnata (Passifloraceae) and many other Passiflora spp., and a wide range of spp. in several families. Also present in tobacco ZereneX Building Blocks
Molecular_Solubility 3.783 Bitter DB
MP 235-238 °C(lit.) Indofine
Purity 95% Fluorochem
biological_use Cytotoxic intercalating agent IBScreen Bioactives IBScreen Bioactives
PUBCHEM_PATENT_ID EP0463769A3 IBM Patent Data
mechanism GABA-ergic effects IBScreen Bioactives
biological_use Hallucinogen IBScreen Bioactives
mechanism Inhibitor of serotonergic dorsal raphe neurons IBScreen Bioactives IBScreen Bioactives
Therapy intercalating agent, sedative SMDC MicroSource
Warnings IRRITANT Matrix Scientific
biological_use Sedative IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7100 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.50 Functional ≤ 10μM

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

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