UCSF

ZINC64549430

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 21 Yes

Popular Name: N5,N5-dimethyl-3-(o-tolyl)isoquinoline-1,5-diamine N5,N5-dimethyl-3-(o-tolyl)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) 4.00 9.9 -26.69 3 3 1 43 278.379 2 ↓
Mid Mid (pH 6-8) 4.00 9.45 -7.7 2 3 0 42 277.371 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 10000 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 10000 0.33 Functional ≤ 10μM

Rings

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

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