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

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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 0.24 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 190 0.21 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 14 0.25 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 31 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 0.8 0.29 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 21 0.24 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 189.5 0.21 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.8 0.29 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 21 0.24 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 189.5 0.21 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 14 0.25 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 31 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) 4.31 15.08 -47.51 3 12 1 112 600.748 7 ↓
Hi High (pH 8-9.5) 4.31 12.71 -16.75 2 12 0 111 599.74 7 ↓
Lo Low (pH 4.5-6) 4.31 15.43 -73.05 4 12 2 114 601.756 7 ↓

Parameters Provided:

ring.id = 367027
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 = 367027 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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