UCSF

ZINC36160230

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 29 No

Popular Name: 2-isopropyl-8,8-dimethyl-1-(4-methylanilino)-6,7-dihydro-5H-phenanthrene-3,4-dione 2-isopropyl-8,8-dimethyl-1-(4-me…

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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) 6.63 12.95 -6.33 0 3 0 47 387.523 2 ↓
Mid Mid (pH 6-8) 7.08 13.1 -49.7 0 3 -1 52 386.515 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 7540 0.25 Binding ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 4250 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP2_HUMAN P30305 Dual Specificity Phosphatase Cdc25B, Human 7540 0.25 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 4250 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin B2 mediated events

Rings

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

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