UCSF

ZINC66066021

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 36 No

Popular Name: (4Z,12bS)-4-[[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]methylene]-5-hydroxy-12b-methyl-1,2-dihydroben (4Z,12bS)-4-[[[(2E)-3,7-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) 4.67 12.78 -13.89 2 6 0 101 485.58 6 ↓
Hi High (pH 8-9.5) 4.67 13.59 -59.44 1 6 -1 103 484.572 6 ↓

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 620 0.24 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 8600 0.20 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50136 Z50136 Plasmodium Falciparum (isolate FcB1 / Columbia) 620 0.24 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 8600 0.20 ADME/T ≤ 10μM

Rings

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

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