UCSF

ZINC27522462

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 16th, 2009 19 Yes

Popular Name: 6-methyl-3-(p-tolyl)isoquinolin-1-ol 6-methyl-3-(p-tolyl)isoquinolin-…

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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) 4.26 7.59 -13.73 1 2 0 33 249.313 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80482-4-O SK-MEL-2 (Melanoma Cells) (cluster #4 Of 4), Other Other 7760 0.38 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 4900 0.39 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 5620 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5620 0.39 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 7760 0.38 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 4900 0.39 Functional ≤ 10μM

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