UCSF

ZINC58569218

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 29 Yes

Popular Name: (2,4-dihydroxy-5-isopropyl-phenyl)-[5-(morpholinomethyl)isoindolin-2-yl]methanone (2,4-dihydroxy-5-isopropyl-pheny…

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) 2.94 4.15 -12.48 2 6 0 73 396.487 4 ↓
Hi High (pH 8-9.5) 2.94 5.07 -57.63 1 6 -1 76 395.479 4 ↓
Lo Low (pH 4.5-6) 2.94 6.4 -49.16 3 6 1 74 397.495 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 50 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 50 0.35 Functional ≤ 10μM

Rings

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

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