UCSF

ZINC00338120

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 25 No

Popular Name: columbamine columbamine

Find On: PubMed — Wikipedia — Google

CAS Number: 3621-36-1

Download: MOL2 SDF SMILES Flexibase

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) -0.35 0.57 -32.86 1 5 1 51 338.383 3 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links COOMT_COPJA ChEBI
PUBCHEM_PATENT_ID EP0108147A1; WO1983003970A1; WO2000024934A1 IBM Patent Data
Patent Database Links WO2008124749 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 1920 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 1920 0.32 Functional ≤ 10μM

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

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