UCSF

ZINC58554561

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 27 Yes

Popular Name: [5-(3-aminopropoxy)isoindolin-2-yl]-(2,4-dihydroxy-5-isopropyl-phenyl)methanone [5-(3-aminopropoxy)isoindolin-2-…

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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) 2.42 3.45 -56.42 5 6 1 98 371.457 6 ↓
Hi High (pH 8-9.5) 2.42 4.38 -94.43 4 6 0 100 370.449 6 ↓

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 100 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 100 0.36 Functional ≤ 10μM

Rings

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

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