UCSF

ZINC49872424

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2010 43 No

Popular Name: (2R,12bS)-2-[(1R,3S)-3-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2 (2R,12bS)-2-[(1R,3S)-3-[(2R,12bS…

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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) 8.39 20.19 -92.77 4 4 2 40 572.841 2 ↓
Hi High (pH 8-9.5) 8.39 15.92 -6.72 2 4 0 38 570.825 2 ↓
Mid Mid (pH 6-8) 8.39 18.06 -40.43 3 4 1 39 571.833 2 ↓
Mid Mid (pH 6-8) 8.39 18.04 -45.12 3 4 1 39 571.833 2 ↓

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 4110 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 2800 0.18 Functional ≤ 10μM

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