UCSF
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Analogs

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Popular Name: diphenylBLAHdione diphenylBLAHdione

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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) 3.53 10.25 -7.28 0 4 0 53 318.328 2 ↓

Analogs

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Popular Name: diphenylBLAHdione diphenylBLAHdione

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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) 3.53 11.19 -9.87 0 4 0 53 318.328 2 ↓

Analogs

43284693
43284693
5759343
5759343
5759344
5759344

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Popular Name: (3aR,7aR)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione (3aR,7aR)-5-[(3E)-4,8-dimethylno…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-3-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 9000 0.32 Binding ≤ 10μM
FNTB-3-E Protein Farnesyltransferase Beta Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 9000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 9000 0.32 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 9000 0.32 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) 5.81 12.94 -6.54 0 3 0 43 302.414 6 ↓

Analogs

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Popular Name: (5S)-9-benzyl-2-oxa-9-azaspiro[4.5]decane-1,3-dione (5S)-9-benzyl-2-oxa-9-azaspiro[4…

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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) 2.09 7.49 -7.45 0 4 0 47 259.305 2 ↓
Mid Mid (pH 6-8) 2.09 9.64 -52.37 1 4 1 48 260.313 2 ↓

Analogs

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Popular Name: (5R)-9-benzyl-2-oxa-9-azaspiro[4.5]decane-1,3-dione (5R)-9-benzyl-2-oxa-9-azaspiro[4…

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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) 2.09 7.71 -7.41 0 4 0 47 259.305 2 ↓
Mid Mid (pH 6-8) 2.09 9.7 -49.62 1 4 1 48 260.313 2 ↓

Analogs

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Popular Name: (3R)-3-[4-(difluoromethoxy)phenyl]-3-methyl-tetrahydrofuran-2,5-dione (3R)-3-[4-(difluoromethoxy)pheny…

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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) 3.02 6.83 -11.37 0 4 0 53 256.204 3 ↓

Analogs

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Popular Name: (3S)-3-[4-(difluoromethoxy)phenyl]-3-methyl-tetrahydrofuran-2,5-dione (3S)-3-[4-(difluoromethoxy)pheny…

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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) 3.02 6.83 -12.36 0 4 0 53 256.204 3 ↓

Analogs

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Popular Name: (3R)-3-[3-(difluoromethoxy)phenyl]-3-methyl-tetrahydrofuran-2,5-dione (3R)-3-[3-(difluoromethoxy)pheny…

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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) 3.00 6.83 -11.37 0 4 0 53 256.204 3 ↓

Analogs

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Popular Name: (3S)-3-[3-(difluoromethoxy)phenyl]-3-methyl-tetrahydrofuran-2,5-dione (3S)-3-[3-(difluoromethoxy)pheny…

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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) 3.00 6.83 -11.32 0 4 0 53 256.204 3 ↓

Analogs

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Popular Name: (3aR,7aS)-3a,7a-dihydroxy-4,5-dihydroisobenzofuran-1,3-dione (3aR,7aS)-3a,7a-dihydroxy-4,5-di…

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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) -0.08 0.46 -8.88 2 5 0 84 184.147 0 ↓
Mid Mid (pH 6-8) -0.08 1.28 -44.85 1 5 -1 87 183.139 0 ↓
Mid Mid (pH 6-8) -0.08 1.22 -46.55 1 5 -1 87 183.139 0 ↓

Analogs

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Popular Name: (3aS,7aS)-3a,7a-dihydroxy-4,5-dihydroisobenzofuran-1,3-dione (3aS,7aS)-3a,7a-dihydroxy-4,5-di…

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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) -0.08 -0.73 -8.17 2 5 0 84 184.147 0 ↓
Mid Mid (pH 6-8) -0.08 -0.28 -38.87 1 5 -1 87 183.139 0 ↓
Mid Mid (pH 6-8) -0.08 -0.31 -37.94 1 5 -1 87 183.139 0 ↓

Analogs

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Popular Name: (3aR,7aR)-3a,7a-dihydroxy-4,5-dihydroisobenzofuran-1,3-dione (3aR,7aR)-3a,7a-dihydroxy-4,5-di…

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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) -0.08 -0.85 -8.12 2 5 0 84 184.147 0 ↓
Mid Mid (pH 6-8) -0.08 -0.31 -37.94 1 5 -1 87 183.139 0 ↓
Mid Mid (pH 6-8) -0.08 -0.28 -38.88 1 5 -1 87 183.139 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-3a,7a-dihydroxy-4,5-dihydroisobenzofuran-1,3-dione (3aS,7aR)-3a,7a-dihydroxy-4,5-di…

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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) -0.08 0.46 -8.88 2 5 0 84 184.147 0 ↓
Mid Mid (pH 6-8) -0.08 0.99 -44.18 1 5 -1 87 183.139 0 ↓
Mid Mid (pH 6-8) -0.08 0.99 -44.83 1 5 -1 87 183.139 0 ↓

Analogs

41701764
41701764

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Popular Name: phenylBLAHdione phenylBLAHdione

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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) 3.73 7.89 -9.22 0 3 0 43 242.274 1 ↓

Analogs

41701762
41701762

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Popular Name: phenylBLAHdione phenylBLAHdione

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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) 3.73 8.37 -8.66 0 3 0 43 242.274 1 ↓

Parameters Provided:

ring.id = 4112
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 = 4112 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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