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Popular Name: 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-morpholino-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8- 1-[4-(4-methylpiperazin-1-yl)phe…

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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 1 0.29 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 21 0.25 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 45 0.24 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 35 0.24 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 40 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1.1 0.29 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 21 0.25 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 45.2 0.24 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1.1 0.29 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 21 0.25 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 45.2 0.24 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 35 0.24 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 40 0.24 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) 4.61 16.01 -50.99 3 12 1 112 586.721 6 ↓
Mid Mid (pH 6-8) 4.61 13.65 -16.8 2 12 0 111 585.713 6 ↓
Lo Low (pH 4.5-6) 4.61 16.36 -75.75 4 12 2 114 587.729 6 ↓

Parameters Provided:

ring.id = 367026
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 = 367026 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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