UCSF
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Analogs

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Popular Name: 1-anilino-2-isopropyl-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione 1-anilino-2-isopropyl-8,8-dimeth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 8810 0.25 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3990 0.27 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 6250 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 8810 0.25 Binding ≤ 10μM
MPIP2_HUMAN P30305 Dual Specificity Phosphatase Cdc25B, Human 3990 0.27 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 6250 0.26 Functional ≤ 10μM

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) 6.18 12.26 -6.48 0 3 0 47 373.496 2 ↓
Mid Mid (pH 6-8) 6.64 12.6 -49.04 0 3 -1 52 372.488 2 ↓

Analogs

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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…

Find On: PubMed — Wikipedia — Google

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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

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 ↓

Parameters Provided:

ring.id = 77944
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 77944 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=77944&filter.purchasability=annotated

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