UCSF

ZINC66167009

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 23 Yes

Popular Name: N7-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline-1,7-diamine N7-[[3-(trifluoromethyl)phenyl]m…

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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) 3.76 7.9 -30.58 4 3 1 52 318.322 4 ↓
Hi High (pH 8-9.5) 3.76 7.44 -8.56 3 3 0 51 317.314 4 ↓

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 72 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 260 0.40 Functional ≤ 10μM

Rings

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

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