UCSF

ZINC66166998

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Substance Information

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

Popular Name: N7-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine N7-[(3-bromophenyl)methyl]isoqui…

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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) 3.67 7.52 -29.43 4 3 1 52 329.221 3 ↓
Hi High (pH 8-9.5) 3.67 7.06 -7.47 3 3 0 51 328.213 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 421 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 142 0.48 Functional ≤ 10μM

Rings

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

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