UCSF

ZINC27524255

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 16th, 2009 18 Yes

Popular Name: 6-methyl-3-phenyl-isoquinolin-1-ol 6-methyl-3-phenyl-isoquinolin-1-ol

Find On: PubMed — Wikipedia — Google

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) 3.81 6.93 -13.87 1 2 0 33 235.286 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 1580 0.45 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 1700 0.45 Functional ≤ 10μM
Z80600-1-O XF498 (Glioma Cells) (cluster #1 Of 2), Other Other 760 0.48 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 1320 0.46 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 5130 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1320 0.46 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 5130 0.41 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 1580 0.45 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 1700 0.45 Functional ≤ 10μM
Z80600 Z80600 XF498 (Glioma Cells) 760 0.48 Functional ≤ 10μM

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