UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1849693
1849693
4084049
4084049
4084050
4084050
4084051
4084051
4417039
4417039

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Popular Name: (-)-cis-allethrin (-)-cis-allethrin

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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) 4.73 4.49 -7.33 0 3 0 43 302.414 6 ↓

Analogs

3623414
3623414

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Popular Name: olol olol

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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) 2.73 -1.91 -44.15 3 4 1 63 338.855 7 ↓

Analogs

1846186
1846186

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Popular Name: olol olol

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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) 3.78 -1.85 -46.11 3 4 1 63 346.491 6 ↓

Analogs

5735877
5735877
5752142
5752142
5752192
5752192
13572721
13572721
13572724
13572724

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Popular Name: Ambros-2-en-12-oic acid, 6-beta,13-epoxy-8-alpha,13-dihydroxy-11-methyl-4-oxo-, gamma-lactone; LS-16554; Tenulin Ambros-2-en-12-oic acid, 6-beta,…

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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) 0.64 -0.75 -14.14 1 5 0 72 306.358 0 ↓

Analogs

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Popular Name: 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyl-tetrahydro 3-[(3S,5S,8R,9S,10S,13R,14S,17R)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 2100 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1800 0.22 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) 4.33 9.39 -13.83 2 6 0 85 516.719 4 ↓

Analogs

10513295
10513295

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Popular Name: (7-fluoro-1-methyl-3-oxo-indan-4-yl) (7-fluoro-1-methyl-3-oxo-indan-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) 3.79 7.64 -10.24 0 3 0 43 388.263 4 ↓

Analogs

10513290
10513290

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Popular Name: (7-fluoro-1-methyl-3-oxo-indan-4-yl) (7-fluoro-1-methyl-3-oxo-indan-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) 3.79 7.62 -9.6 0 3 0 43 388.263 4 ↓

Analogs

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Popular Name: methoxyBLAHone methoxyBLAHone

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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) 3.45 9.07 -8.75 0 2 0 26 264.324 1 ↓

Analogs

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Popular Name: methoxyBLAHone methoxyBLAHone

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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) 3.45 9.07 -8.73 0 2 0 26 264.324 1 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.41 9.64 -9.96 0 4 0 53 322.36 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.41 9.59 -12.84 0 4 0 53 322.36 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.41 9.59 -12.84 0 4 0 53 322.36 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.41 9.64 -9.97 0 4 0 53 322.36 3 ↓

Analogs

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Popular Name: sarmentogenin sarmentogenin

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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) 2.80 4.51 -9.9 3 4 0 78 388.548 1 ↓

Analogs

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Popular Name: 4-CHLORO-5-METHOXY-1-INDANONE 4-CHLORO-5-METHOXY-1-INDANONE

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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) 2.36 5.33 -7.08 0 2 0 26 196.633 1 ↓

Analogs

34475958
34475958
34475961
34475961
34475962
34475962
34475963
34475963
34475965
34475965

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Popular Name: (3R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]diazepine-2-carbonyl]indan-1-one (3R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.42 9.47 -50.82 1 4 1 42 299.394 1 ↓
Hi High (pH 8-9.5) 1.42 8.15 -12.24 0 4 0 41 298.386 1 ↓

Analogs

34475958
34475958
34475961
34475961
34475962
34475962
34475963
34475963
34475965
34475965

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Popular Name: (3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]diazepine-2-carbonyl]indan-1-one (3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.42 9.47 -48.89 1 4 1 42 299.394 1 ↓
Hi High (pH 8-9.5) 1.42 8.16 -12.07 0 4 0 41 298.386 1 ↓

Analogs

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Popular Name: 3-(3-fluorophenyl)cyclopent-2-en-1-one 3-(3-fluorophenyl)cyclopent-2-en…

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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) 1.88 6.96 -7.49 0 1 0 17 176.19 1 ↓

Analogs

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Popular Name: N-[4-[[(1R)-7-chloro-1-methyl-3-oxo-indan-4-yl]oxymethyl]thiazol-2-yl]-N-methyl-acetamide N-[4-[[(1R)-7-chloro-1-methyl-3-…

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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) 3.04 8.64 -15.08 0 5 0 60 364.854 4 ↓

Analogs

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Popular Name: N-[4-[[(1S)-7-chloro-1-methyl-3-oxo-indan-4-yl]oxymethyl]thiazol-2-yl]-N-methyl-acetamide N-[4-[[(1S)-7-chloro-1-methyl-3-…

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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) 3.04 8.64 -15.07 0 5 0 60 364.854 4 ↓

Analogs

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Popular Name: (3S)-4-chloro-7-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-methyl-indan-1-one (3S)-4-chloro-7-[(5-ethyl-1,2,4-…

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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) 2.94 5.9 -14.57 0 5 0 65 306.749 4 ↓

Analogs

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Popular Name: (3R)-4-chloro-7-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-methyl-indan-1-one (3R)-4-chloro-7-[(5-ethyl-1,2,4-…

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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) 2.94 5.89 -14.58 0 5 0 65 306.749 4 ↓

Analogs

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Popular Name: 6-propoxyindan-1-one 6-propoxyindan-1-one

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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) 2.63 6.5 -9.28 0 2 0 26 190.242 3 ↓

Analogs

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Popular Name: 3-imino-7-[2-(3-imino-6-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl)-1-oxo-indan-2-yl] 3-imino-7-[2-(3-imino-6-oxo-2,5-…

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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) -0.21 8.2 -118.03 4 15 -2 227 430.348 2 ↓

Analogs

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Popular Name: O1-[(3aR,5R,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5- O1-[(3aR,5R,5aS,8aR,9S,9aS)-5,8a…

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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) 1.79 17.44 -34.81 0 10 0 139 620.695 8 ↓

Analogs

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Popular Name: O1-[(3aR,5S,5aS,8aS,9R,9aS)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5- O1-[(3aR,5S,5aS,8aS,9R,9aS)-5,8a…

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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) 1.79 17.35 -37.38 0 10 0 139 620.695 8 ↓

Analogs

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Popular Name: O1-[(3aS,5R,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5- O1-[(3aS,5R,5aS,8aR,9S,9aS)-5,8a…

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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) 1.79 17.58 -33.99 0 10 0 139 620.695 8 ↓

Analogs

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Popular Name: O1-[(3aR,5S,5aS,8aS,9R,9aS)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5- O1-[(3aR,5S,5aS,8aS,9R,9aS)-5,8a…

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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) 1.79 17.7 -33.34 0 10 0 139 620.695 8 ↓

Analogs

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Popular Name: (3Z)-3-[2-(1H-imidazol-4-yl)ethylimino]cyclopentan-1-one (3Z)-3-[2-(1H-imidazol-4-yl)ethy…

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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) 0.33 4.16 -21.66 2 4 0 58 191.234 4 ↓
Hi High (pH 8-9.5) 0.87 3.27 -49.72 1 4 -1 64 190.226 3 ↓
Mid Mid (pH 6-8) 0.12 -1.27 -99.01 3 4 2 61 193.25 3 ↓

Analogs

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Popular Name: (1R,3aR,5R,5aS,8aS,9S,9aR)-9-hydroxy-5,8a-trimethyl-methylene-spiro[3a,4,5,5a,9,9a-hexahydroazuleno[ (1R,3aR,5R,5aS,8aS,9S,9aR)-9-hyd…

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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) 0.49 9.67 -15.87 1 7 0 107 494.584 0 ↓

Analogs

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Popular Name: (1R,3aR,5S,5aS,8aS,9S,9aR)-9-hydroxy-5,8a-trimethyl-methylene-spiro[3a,4,5,5a,9,9a-hexahydroazuleno[ (1R,3aR,5S,5aS,8aS,9S,9aR)-9-hyd…

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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) 0.49 9.64 -15.79 1 7 0 107 494.584 0 ↓

Analogs

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Popular Name: (1R,3aS,5R,5aS,8aS,9S,9aR)-9-hydroxy-5,8a-trimethyl-methylene-spiro[3a,4,5,5a,9,9a-hexahydroazuleno[ (1R,3aS,5R,5aS,8aS,9S,9aR)-9-hyd…

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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) 0.49 10.59 -16.96 1 7 0 107 494.584 0 ↓

Analogs

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Popular Name: (1R,3aS,5S,5aS,8aS,9S,9aR)-9-hydroxy-5,8a-trimethyl-methylene-spiro[3a,4,5,5a,9,9a-hexahydroazuleno[ (1R,3aS,5S,5aS,8aS,9S,9aR)-9-hyd…

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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) 0.49 10.58 -16.77 1 7 0 107 494.584 0 ↓

Analogs

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Popular Name: (2R)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]indan-1-one (2R)-2-[[(2S)-tetrahydrofuran-2-…

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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) 2.47 8.82 -9.02 0 2 0 26 216.28 2 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]indan-1-one (2S)-2-[[(2S)-tetrahydrofuran-2-…

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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) 2.47 7.17 -8.27 0 2 0 26 216.28 2 ↓

Analogs

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Popular Name: (2R)-2-[[(2R)-tetrahydrofuran-2-yl]methyl]indan-1-one (2R)-2-[[(2R)-tetrahydrofuran-2-…

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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) 2.47 7.16 -8.09 0 2 0 26 216.28 2 ↓

Analogs

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Popular Name: (2S)-2-[[(2R)-tetrahydrofuran-2-yl]methyl]indan-1-one (2S)-2-[[(2R)-tetrahydrofuran-2-…

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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) 2.47 8.79 -9.44 0 2 0 26 216.28 2 ↓

Analogs

11816082
11816082
11816083
11816083
11816085
11816085

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Popular Name: (2R)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(1R)-3-oxoindane-1-carbonyl]-6-azaspiro[2.5]octane-2-carb (2R)-N-(2-methyl-1,3-benzothiazo…

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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) 2.88 -2.18 -18.98 1 6 0 79 459.571 3 ↓

Analogs

11816083
11816083
11816085
11816085
11816080
11816080

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Popular Name: (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(1R)-3-oxoindane-1-carbonyl]-6-azaspiro[2.5]octane-2-carb (2S)-N-(2-methyl-1,3-benzothiazo…

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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) 2.88 -2.16 -21.17 1 6 0 79 459.571 3 ↓

Analogs

11816085
11816085
11816080
11816080
11816082
11816082

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Popular Name: (2R)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(1S)-3-oxoindane-1-carbonyl]-6-azaspiro[2.5]octane-2-carb (2R)-N-(2-methyl-1,3-benzothiazo…

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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) 2.88 -2.17 -18.4 1 6 0 79 459.571 3 ↓

Analogs

11816080
11816080
11816082
11816082

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-[(1S)-3-oxoindane-1-carbonyl]-6-azaspiro[2.5]octane-2-carb (2S)-N-(2-methyl-1,3-benzothiazo…

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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) 2.88 -2.19 -22.11 1 6 0 79 459.571 3 ↓

Analogs

34617838
34617838
60284984
60284984
5831967
5831967

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Popular Name: 6-ethylindan-1-one 6-ethylindan-1-one

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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) 2.61 6.89 -7.35 0 1 0 17 160.216 1 ↓

Analogs

19727010
19727010

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Popular Name: 6-isopropylindan-1-one 6-isopropylindan-1-one

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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) 3.21 7.39 -7.26 0 1 0 17 174.243 1 ↓

Analogs

19727009
19727009

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Popular Name: 6-(tert-Butyl)-2,3-dihydro-1H-inden-1-one 6-(tert-Butyl)-2,3-dihydro-1H-in…

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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) 3.41 7.8 -7.19 0 1 0 17 188.27 1 ↓

Analogs

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Popular Name: 4,6,7-trimethoxyindan-1-one 4,6,7-trimethoxyindan-1-one

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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) 1.53 4.2 -11.23 0 4 0 45 222.24 3 ↓

Analogs

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Popular Name: 4,6-dimethoxyindan-1-one 4,6-dimethoxyindan-1-one

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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) 1.74 4.11 -8.79 0 3 0 36 192.214 2 ↓

Analogs

19727216
19727216
52228561
52228561
52228563
52228563

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Popular Name: (2R)-2-bromo-6-methyl-indan-1-one (2R)-2-bromo-6-methyl-indan-1-one

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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) 2.60 6.76 -6.86 0 1 0 17 225.085 0 ↓

Analogs

52228561
52228561
52228563
52228563
19727215
19727215

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Popular Name: (2S)-2-bromo-6-methyl-indan-1-one (2S)-2-bromo-6-methyl-indan-1-one

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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) 2.60 6.76 -6.88 0 1 0 17 225.085 0 ↓

Analogs

19727218
19727218
52228764
52228764

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Popular Name: 2-Bromo-2,3-dihydro-6-fluoro-1H-inden-1-one 2-Bromo-2,3-dihydro-6-fluoro-1H-…

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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) 2.32 6.16 -8 0 1 0 17 229.048 0 ↓

Analogs

52228764
52228764
19727217
19727217

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Bromo-2,3-dihydro-6-fluoro-1H-inden-1-one 2-Bromo-2,3-dihydro-6-fluoro-1H-…

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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) 2.32 6.16 -7.99 0 1 0 17 229.048 0 ↓

Parameters Provided:

ring.id = 79
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 = 79 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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