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-…

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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 0.34 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-fluorophenyl)-3-[4-[4-morpholino-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin- 1-(4-fluorophenyl)-3-[4-[4-morph…

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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 2 0.33 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 39 0.28 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 154 0.26 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 98 0.27 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 176 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1.9 0.33 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 39 0.28 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 154 0.26 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1.9 0.33 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 39 0.28 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 154 0.26 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 98 0.27 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 176 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) 4.78 13.82 -16.31 2 10 0 105 505.554 5 ↓
Lo Low (pH 4.5-6) 4.78 14.17 -34.86 3 10 1 106 506.562 5 ↓
Lo Low (pH 4.5-6) 4.78 14.1 -34.96 3 10 1 106 506.562 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-phen 1-[4-[4-morpholino-6-[(1R,5S)-3-…

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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 2 0.34 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.30 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 51 0.28 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 104 0.27 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 147 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 2 0.34 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 18 0.30 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 51 0.28 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 2 0.34 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 18 0.30 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 51 0.28 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 104 0.27 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 147 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) 4.61 13.75 -15.97 2 10 0 105 487.564 5 ↓
Lo Low (pH 4.5-6) 4.61 14.1 -33.58 3 10 1 106 488.572 5 ↓
Lo Low (pH 4.5-6) 4.61 14 -33.81 3 10 1 106 488.572 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-(p-t 1-[4-[4-morpholino-6-[(1R,5S)-3-…

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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 0.34 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 69 0.27 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 122 0.26 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 167 0.26 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 301 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1.3 0.34 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 69 0.27 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 122 0.26 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1.3 0.34 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 69 0.27 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 122 0.26 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 167 0.26 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 301 0.25 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) 5.06 14.43 -15.94 2 10 0 105 501.591 5 ↓
Lo Low (pH 4.5-6) 5.06 14.78 -33.6 3 10 1 106 502.599 5 ↓
Lo Low (pH 4.5-6) 5.06 14.68 -33.76 3 10 1 106 502.599 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-[6-( 1-[4-[4-morpholino-6-[(1R,5S)-3-…

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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 3 0.28 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.25 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 44 0.25 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 56 0.24 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 45 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 3.45 0.28 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 40 0.25 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 44 0.25 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 3.45 0.28 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 40 0.25 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 44 0.25 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 56 0.24 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 45 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) 4.36 13.84 -18.76 2 12 0 131 565.638 6 ↓
Lo Low (pH 4.5-6) 4.36 14.19 -37.58 3 12 1 132 566.646 6 ↓
Lo Low (pH 4.5-6) 4.36 14.1 -37.81 3 12 1 132 566.646 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 94 0.25 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.27 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 358 0.23 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 402 0.22 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1246 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 93.5 0.25 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 13.5 0.28 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 358 0.23 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 93.5 0.25 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 13.5 0.28 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 358 0.23 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 402 0.22 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 1246 0.21 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) 4.26 12.98 -18.69 2 12 0 123 547.616 7 ↓
Lo Low (pH 4.5-6) 4.26 13.33 -37.19 3 12 1 124 548.624 7 ↓
Lo Low (pH 4.5-6) 4.26 13.23 -37.45 3 12 1 124 548.624 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 2 0.29 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.26 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 100 0.23 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 30 0.25 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 30 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1.85 0.29 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 14 0.26 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 100 0.23 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1.85 0.29 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 14 0.26 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 100 0.23 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 30 0.25 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 30 0.25 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) 4.70 15.43 -46.94 3 12 1 118 575.694 9 ↓
Hi High (pH 8-9.5) 4.70 12.95 -17.08 2 12 0 117 574.686 9 ↓
Lo Low (pH 4.5-6) 4.70 15.77 -73.11 4 12 2 120 576.702 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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 ↓

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-pyri 1-[4-[4-morpholino-6-[(1R,5S)-3-…

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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 0.35 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 84 0.28 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 240 0.26 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 110 0.27 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 138 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 0.73 0.36 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 84 0.28 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 240 0.26 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.73 0.36 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 84 0.28 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 240 0.26 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 110 0.27 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 138 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) 2.83 11.77 -18.02 2 12 0 131 489.54 5 ↓
Lo Low (pH 4.5-6) 2.83 12.12 -36.77 3 12 1 132 490.548 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 0 0.00 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.30 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 98 0.26 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 15 0.29 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 28 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.43 0.35 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 7 0.30 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 98 0.26 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.43 0.35 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 7 0.30 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 98 0.26 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 15 0.29 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 28 0.28 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) 3.95 11.08 -17.98 3 11 0 125 517.59 6 ↓
Lo Low (pH 4.5-6) 3.95 11.43 -35.67 4 11 1 126 518.598 6 ↓
Lo Low (pH 4.5-6) 3.95 11.33 -35.89 4 11 1 126 518.598 6 ↓

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-(3-p 1-[4-[4-morpholino-6-[(1R,5S)-3-…

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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 0.35 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 17 0.30 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 150 0.27 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 73 0.28 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 98 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 0.5 0.36 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 17 0.30 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 150 0.27 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.5 0.36 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 17 0.30 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 150 0.27 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 73 0.28 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 98 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) 3.54 12 -16.29 2 11 0 118 488.552 5 ↓
Lo Low (pH 4.5-6) 3.54 12.35 -35 3 11 1 119 489.56 5 ↓
Lo Low (pH 4.5-6) 3.54 12.25 -35.25 3 11 1 119 489.56 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 3 0.31 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 86 0.26 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 290 0.24 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 345 0.24 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 3600 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 3.3 0.31 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 86 0.26 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 290 0.24 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 3.3 0.31 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 86 0.26 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 290 0.24 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 345 0.24 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 3600 0.20 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) 4.37 14.15 -18.69 2 11 0 129 512.574 5 ↓
Lo Low (pH 4.5-6) 4.37 14.5 -37.8 3 11 1 130 513.582 5 ↓
Lo Low (pH 4.5-6) 4.37 14.41 -38 3 11 1 130 513.582 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-…

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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 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 14 0.28 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 717 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 13.5 0.28 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 3.5 0.30 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 717 0.22 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 13.5 0.28 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 3.5 0.30 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 717 0.22 Binding ≤ 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) 4.71 14.16 -16.77 2 11 0 108 530.633 6 ↓
Lo Low (pH 4.5-6) 4.71 15.17 -69.74 4 11 0 110 532.649 6 ↓
Lo Low (pH 4.5-6) 4.71 14.92 -31.22 3 11 0 109 531.641 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 0 0.00 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.28 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 74 0.26 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 30 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 0.32 0.34 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 14 0.28 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 74 0.26 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.32 0.34 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 14 0.28 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 74 0.26 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 22 0.27 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 30 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) 4.16 11.85 -17.56 3 11 0 125 531.617 7 ↓
Lo Low (pH 4.5-6) 4.16 12.2 -35.39 4 11 1 126 532.625 7 ↓
Lo Low (pH 4.5-6) 4.16 12.11 -35.71 4 11 1 126 532.625 7 ↓

Parameters Provided:

ring.id = 366136
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 = 366136 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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