UCSF

ZINC58569475

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 35 Yes

Popular Name: (1R,6S,7R,8aS)-7-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-6-vinyl-spiro[3,5 (1R,6S,7R,8aS)-7-[[(1S)-2-methyl…

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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) 5.12 12 -97.11 5 5 2 57 470.661 3 ↓
Hi High (pH 8-9.5) 5.12 8.96 -6.09 3 5 0 55 468.645 3 ↓
Mid Mid (pH 6-8) 5.12 11.04 -38.12 4 5 1 56 469.653 3 ↓

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 6000 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 6000 0.21 Functional ≤ 10μM

Rings

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

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