UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CH5132799 CH5132799

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 1600 0.31 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.28 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.42 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.37 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.34 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 36 0.40 Binding ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 120 0.37 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 56 0.39 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 200 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 14 0.42 Binding ≤ 1μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 120 0.37 Binding ≤ 1μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 500 0.34 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 36 0.40 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1600 0.31 Binding ≤ 10μM
P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 5300 0.28 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 14 0.42 Binding ≤ 10μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 120 0.37 Binding ≤ 10μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 500 0.34 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 36 0.40 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 200 0.36 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 120 0.37 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 56 0.39 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) 0.30 5.16 -16.72 2 10 0 127 377.43 3 ↓

Parameters Provided:

ring.id = 469200
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 = 469200 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=469200&filter.purchasability=annotated

Embed Link to Results