UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[4-[(1S,5S,6S)-6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-morpholino-1,3,5-triazin-2-yl]p 1-[4-[4-[(1S,5S,6S)-6-hydroxy-3-…

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 1 0.34 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.32 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 33 0.28 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 32 0.28 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 80 0.27 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 0.34 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 4 0.32 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 33 0.28 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.8 0.34 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 4 0.32 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 33 0.28 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 32 0.28 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 80 0.27 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) 2.41 9.66 -18 3 12 0 138 504.551 5 ↓
Mid Mid (pH 6-8) 2.41 10.12 -46.02 4 12 1 139 505.559 5 ↓
Lo Low (pH 4.5-6) 2.41 10.39 -76.02 5 12 2 140 506.567 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[4-morpholino-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-(4-p 1-[4-[4-morpholino-6-[(1R,5S)-3-…

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 0 0.00 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.31 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 24 0.30 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 77 0.28 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 74 0.28 Binding ≤ 10μM
CP2C8-1-E Cytochrome P450 2C8 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.21 ADME/T ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 22 0.30 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 29 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.42 0.36 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 8 0.31 Binding ≤ 1μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 24 0.30 Binding ≤ 1μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 77 0.28 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 74 0.28 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.42 0.36 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 8 0.31 Binding ≤ 10μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 24 0.30 Binding ≤ 10μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 77 0.28 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 74 0.28 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 22 0.30 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 29 0.29 Functional ≤ 10μM
CP2C8_HUMAN P10632 Cytochrome P450 2C8, Human 3000 0.21 ADME/T ≤ 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) 3.32 12 -17.17 2 11 0 118 488.552 5 ↓
Mid Mid (pH 6-8) 3.32 12.46 -45.36 3 11 1 119 489.56 5 ↓
Lo Low (pH 4.5-6) 3.32 12.75 -74.31 4 11 2 120 490.568 5 ↓

Parameters Provided:

ring.id = 366135
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 = 366135 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366135&filter.purchasability=annotated

Embed Link to Results