UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-(4-amino-1-piperidyl)-2-methoxy-phenyl]-9-(3-quinolyl)benzo[h][1,6]naphthyridin-2-one 1-[4-(4-amino-1-piperidyl)-2-met…

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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 200 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 95 0.25 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 200 0.23 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 95 0.25 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 200 0.23 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) 5.17 11.14 -61.55 3 7 1 88 528.636 4 ↓

Analogs

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Popular Name: 9-(benzothiophen-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one 9-(benzothiophen-3-yl)-1-[4-pipe…

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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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 93.8 0.25 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 93.8 0.25 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) 6.78 13.92 -58.52 2 5 1 55 557.621 4 ↓
Hi High (pH 8-9.5) 6.78 12.44 -14.05 1 5 0 50 556.613 4 ↓

Analogs

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Popular Name: 9-(4-isoquinolyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one 9-(4-isoquinolyl)-1-[4-piperazin…

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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 33 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 33.2 0.26 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 33.2 0.26 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) 6.15 13.65 -57.31 2 6 1 68 552.58 4 ↓
Hi High (pH 8-9.5) 6.15 12.06 -14.45 1 6 0 63 551.572 4 ↓
Lo Low (pH 4.5-6) 6.15 14.03 -137.31 3 6 2 69 553.588 4 ↓

Analogs

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Popular Name: 9-(2-naphthyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one 9-(2-naphthyl)-1-[4-piperazin-1-…

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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 213 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 213 0.23 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 213 0.23 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) 7.07 12.92 -66.93 2 5 1 55 551.592 4 ↓
Hi High (pH 8-9.5) 7.07 9.95 -15.3 1 5 0 50 550.584 4 ↓

Analogs

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Popular Name: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naph 9-(2,3-dihydro-1,4-benzodioxin-6…

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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 150 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 66.5 0.25 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 150 0.23 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 66.5 0.25 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 150 0.23 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) 5.39 10.33 -61.33 2 7 1 73 559.568 4 ↓
Hi High (pH 8-9.5) 5.39 7.43 -14.21 1 7 0 69 558.56 4 ↓

Analogs

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Popular Name: N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]meth N-[4-[2-oxo-1-[4-piperazin-1-yl-…

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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 46 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 45.9 0.24 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 45.9 0.24 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) 5.12 8.1 -61.96 2 8 0 103 593.631 6 ↓
Hi High (pH 8-9.5) 5.12 4.97 -47.87 1 8 -1 98 592.623 6 ↓
Lo Low (pH 4.5-6) 5.12 7.96 -73.84 3 8 1 101 594.639 6 ↓

Analogs

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Popular Name: 1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-(3-quinolyl)benzo[h][1,6] 1-[4-[4-(cyclopropanecarbonyl)pi…

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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 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 6.84 0.25 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 1 0.27 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 6.84 0.25 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 1 0.27 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) 6.83 16.35 -19.93 0 7 0 71 619.647 5 ↓

Analogs

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Popular Name: Torin 1 Torin 1

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MRCKA-1-E Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.16 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
P3C2A-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 176 0.21 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 549 0.19 Binding ≤ 10μM
P85A-2-E PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 564 0.19 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6680 0.16 Binding ≤ 10μM
PK3C3-1-E Phosphatidylinositol 3-kinase Catalytic Subunit Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 533 0.20 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 250 0.21 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 564 0.19 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 171 0.21 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 6.34 0.26 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.29 0.30 Binding ≤ 1μM
PK3C3_HUMAN Q8NEB9 Phosphatidylinositol 3-kinase Catalytic Subunit Type 3, Human 533 0.20 Binding ≤ 1μM
P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 549 0.19 Binding ≤ 1μM
P3C2A_HUMAN O00443 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Subunit Alpha, Human 176 0.21 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 23 0.24 Binding ≤ 1μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 564 0.19 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 171 0.21 Binding ≤ 1μM
P85A_HUMAN P27986 PI3-kinase P85-alpha Subunit, Human 250 0.21 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 2 0.27 Binding ≤ 1μM
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 6.34 0.26 Binding ≤ 10μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 0.29 0.30 Binding ≤ 10μM
PK3C3_HUMAN Q8NEB9 Phosphatidylinositol 3-kinase Catalytic Subunit Type 3, Human 533 0.20 Binding ≤ 10μM
P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 549 0.19 Binding ≤ 10μM
P3C2A_HUMAN O00443 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Subunit Alpha, Human 176 0.21 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 1800 0.18 Binding ≤ 10μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 564 0.19 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 171 0.21 Binding ≤ 10μM
P85A_HUMAN P27986 PI3-kinase P85-alpha Subunit, Human 250 0.21 Binding ≤ 10μM
PI4KB_HUMAN Q9UBF8 PI4-kinase Beta Subunit, Human 6680 0.16 Binding ≤ 10μM
MRCKA_HUMAN Q5VT25 Serine/threonine-protein Kinase MRCK-A, Human 10000 0.16 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 2 0.27 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) 6.83 15.43 -21.37 0 7 0 71 607.636 5 ↓

Analogs

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Popular Name: 1-[4-morpholino-3-(trifluoromethyl)phenyl]-9-(3-quinolyl)benzo[h][1,6]naphthyridin-2-one 1-[4-morpholino-3-(trifluorometh…

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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 35 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 25.8 0.26 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 35 0.25 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 25.8 0.26 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 35 0.25 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) 6.59 13.49 -14.55 0 6 0 60 552.556 4 ↓

Analogs

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Popular Name: 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyri 9-(2,4-dimethoxypyrimidin-5-yl)-…

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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 662 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 662 0.21 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 662 0.21 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) 4.67 6.9 -58.2 2 9 1 99 563.56 6 ↓
Hi High (pH 8-9.5) 4.67 4.77 -15.76 1 9 0 94 562.552 6 ↓

Analogs

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Popular Name: 9-(4-methoxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one 9-(4-methoxyphenyl)-1-[4-piperaz…

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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 100 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 78.9 0.25 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 100 0.25 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 78.9 0.25 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 100 0.25 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) 5.94 10.56 -57.64 2 6 1 64 531.558 5 ↓
Hi High (pH 8-9.5) 5.94 7.64 -12.72 1 6 0 59 530.55 5 ↓

Analogs

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Popular Name: 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-(3-quinolyl)benzo[h][1,6]naphthyridin-2-one 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 250 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 66 0.26 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 250 0.24 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 66 0.26 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 250 0.24 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) 5.30 13.44 -44.4 1 6 1 55 512.637 4 ↓
Hi High (pH 8-9.5) 5.30 11.06 -15.27 0 6 0 54 511.629 4 ↓

Analogs

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Popular Name: 9-(1,3-benzodioxol-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-o 9-(1,3-benzodioxol-5-yl)-1-[4-pi…

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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 40 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 82.6 0.25 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 40 0.26 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 82.6 0.25 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 40 0.26 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) 5.78 9.7 -59.88 2 7 1 73 545.541 4 ↓
Hi High (pH 8-9.5) 5.78 6.9 -13.85 1 7 0 69 544.533 4 ↓

Analogs

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Popular Name: 1-(2-dimethylaminoethyl)-9-(3-quinolyl)benzo[h][1,6]naphthyridin-2-one 1-(2-dimethylaminoethyl)-9-(3-qu…

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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 389 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 389 0.30 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 389 0.30 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) 4.36 11.53 -42.3 1 5 1 52 395.486 4 ↓
Hi High (pH 8-9.5) 4.36 9.04 -15.4 0 5 0 51 394.478 4 ↓

Analogs

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Popular Name: 1-(4-piperazin-1-ylsulfonylphenyl)-9-(3-quinolyl)benzo[h][1,6]naphthyridin-2-one 1-(4-piperazin-1-ylsulfonylpheny…

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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 239 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 239 0.23 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 239 0.23 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) 4.21 10.16 -57.56 2 8 1 102 548.648 4 ↓
Mid Mid (pH 6-8) 4.21 8.89 -22.3 1 8 0 97 547.64 4 ↓

Analogs

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Popular Name: 1-[4-(1-propanoyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)phenyl]-9-(3-quinolyl)benzo[h][1,6 1-[4-(1-propanoyl-3,6-dihydro-2H…

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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 30 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 21.4 0.24 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 30 0.23 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 21.4 0.24 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 30 0.23 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) 7.23 15.86 -20.52 0 6 0 68 604.632 5 ↓

Analogs

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Popular Name: 3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(3-quinolyl)benzo[h][1,6]naph 3-methyl-1-[4-(4-propanoylpipera…

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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 100 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 26.6 0.23 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 100 0.21 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 26.6 0.23 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 100 0.21 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) 7.21 16.11 -21.1 0 7 0 71 621.663 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(3-quinolyl)benzo[h][1,6]naph 4-methyl-1-[4-(4-propanoylpipera…

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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 52 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 51.9 0.22 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 51.9 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) 7.21 16.02 -20.73 0 7 0 71 621.663 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(3-quinolyl)benzo[h][1,6]naphthyridin-2-o 1-[4-(4-acetylpiperazin-1-yl)-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 3 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 5.4 0.26 Binding ≤ 1μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 3 0.27 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 5.4 0.26 Binding ≤ 10μM
MTOR_MOUSE Q9JLN9 Serine/threonine-protein Kinase MTOR, Mouse 3 0.27 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) 6.00 14.65 -21.72 0 7 0 71 593.609 4 ↓

Parameters Provided:

ring.id = 365917
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 = 365917 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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