UCSF

ZINC48879883

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 20th, 2010 19 Yes

Popular Name: N-[[2-(aminomethyl)phenyl]methyl]-1-(4-chlorophenyl)-N-methyl-methanamine N-[[2-(aminomethyl)phenyl]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) 2.95 8.56 -126.98 4 2 2 32 276.811 5 ↓
Hi High (pH 8-9.5) 2.95 6.24 -2.95 2 2 0 29 274.795 5 ↓
Hi High (pH 8-9.5) 2.95 6.61 -48.91 3 2 1 31 275.803 5 ↓
Hi High (pH 8-9.5) 2.95 8.19 -38.6 3 2 1 30 275.803 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 5700 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 5700 0.39 Functional ≤ 10μM

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

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