UCSF

ZINC64311313

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 17th, 2011 24 No

Popular Name: (12bR)-5-hydroxy-4,12b-dimethyl-1,2-dihydrobenzo[a]anthracene-6,8,11-trione (12bR)-5-hydroxy-4,12b-dimethyl-…

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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) 3.38 7.41 -9.63 1 4 0 71 320.344 0 ↓
Hi High (pH 8-9.5) 3.38 8.15 -49.78 0 4 -1 74 319.336 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50136-1-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #1 Of 3), Other Other 9220 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50136 Z50136 Plasmodium Falciparum (isolate FcB1 / Columbia) 9220 0.29 Functional ≤ 10μM

Rings

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

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