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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34085486
34085486
34085489
34085489
34843370
34843370
38233823
38233823
38233824
38233824

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Popular Name: BRD-K00676343-001-01-6 BRD-K00676343-001-01-6

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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) -0.18 7.07 -25.14 0 4 0 68 236.267 2 ↓
Mid Mid (pH 6-8) 0.98 6.65 -55.38 1 4 -1 77 235.259 2 ↓
Mid Mid (pH 6-8) 0.98 7.2 -114.07 0 4 -2 80 234.251 2 ↓

Analogs

32007077
32007077
34973053
34973053
34973055
34973055
34973057
34973057
34973059
34973059

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Popular Name: 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)(2-fluorophenyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione 2-[(4,4-dimethyl-2,6-dioxocycloh…

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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) 2.56 12.34 -11.16 0 4 0 68 386.463 3 ↓
Mid Mid (pH 6-8) 3.73 10.84 -117.52 0 4 -2 80 384.447 3 ↓
Mid Mid (pH 6-8) 3.73 9.38 -40.48 1 4 -1 77 385.455 3 ↓

Analogs

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Popular Name: 2-[(R)-(5-ethyl-4-nitro-2-thienyl)-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexenyl)methyl]-5,5-dimethyl 2-[(R)-(5-ethyl-4-nitro-2-thieny…

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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

Analogs

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Popular Name: 2-(2-chloro-9H-xanthen-9-yl)-5,5-dimethyl-cyclohexane-1,3-dione 2-(2-chloro-9H-xanthen-9-yl)-5,5…

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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) 4.32 10.78 -13.68 0 3 0 43 354.833 1 ↓
Mid Mid (pH 6-8) 4.90 10.85 -41.83 0 3 -1 49 353.825 1 ↓

Analogs

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Popular Name: 2-(2-chloro-9H-xanthen-9-yl)-5,5-dimethyl-cyclohexane-1,3-dione 2-(2-chloro-9H-xanthen-9-yl)-5,5…

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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) 4.32 10.79 -13.63 0 3 0 43 354.833 1 ↓
Mid Mid (pH 6-8) 4.90 10.85 -41.79 0 3 -1 49 353.825 1 ↓

Analogs

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Popular Name: 2-(4-chlorophenyl)-6,6-dimethyl-4,8-dioxospiro[2.5]octane-1,1-dicarbonitrile 2-(4-chlorophenyl)-6,6-dimethyl-…

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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) 2.06 4.7 -8.01 0 4 0 81 326.783 1 ↓

Analogs

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Popular Name: 2-(4-chlorophenyl)-6,6-dimethyl-4,8-dioxospiro[2.5]octane-1,1-dicarbonitrile 2-(4-chlorophenyl)-6,6-dimethyl-…

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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) 2.06 4.7 -8.03 0 4 0 81 326.783 1 ↓

Analogs

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Popular Name: 2,2-bis[(1S)-1-(1H-indol-3-yl)-2-nitro-ethyl]cyclohexane-1,3-dione 2,2-bis[(1S)-1-(1H-indol-3-yl)-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) 2.69 12.52 -20.96 2 10 0 157 488.5 8 ↓
Hi High (pH 8-9.5) 2.41 12.87 -64.27 2 10 -1 163 487.492 7 ↓
Hi High (pH 8-9.5) 2.13 13.36 -116.79 2 10 -2 169 486.484 6 ↓

Analogs

5383374
5383374
5383376
5383376
5383404
5383404
5383405
5383405
32006412
32006412

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(2-thienyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione 2-[(2-hydroxy-4,4-dimethyl-6-oxo…

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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) 2.35 10.33 -13.86 0 4 0 68 374.502 3 ↓
Mid Mid (pH 6-8) 2.93 10.27 -39.16 0 4 -1 74 373.494 3 ↓
Mid Mid (pH 6-8) 3.51 10.1 -37.77 1 4 -1 77 373.494 3 ↓

Analogs

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Popular Name: 2-[(6-bromobenzo[1,3]dioxol-5-yl)-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexenyl)-methyl]-5,5-dimethyl 2-[(6-bromobenzo[1,3]dioxol-5-yl…

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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) 3.08 11.36 -12.61 0 6 0 87 491.378 3 ↓
Mid Mid (pH 6-8) 4.24 9.61 -39.84 1 6 -1 96 490.37 3 ↓
Mid Mid (pH 6-8) 4.24 8.74 -37.29 1 6 -1 96 490.37 3 ↓

Analogs

5383374
5383374
5383376
5383376
5383404
5383404
5383405
5383405
8338731
8338731

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-butyl-2-thienyl)-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexenyl)-methyl]-5,5-dimethyl-cyclohexan 2-[(5-butyl-2-thienyl)-(2-hydrox…

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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) 4.20 14.8 -28.37 0 4 0 68 430.61 6 ↓
Mid Mid (pH 6-8) 5.37 14.93 -115.9 0 4 -2 80 428.594 6 ↓
Mid Mid (pH 6-8) 5.37 13.61 -56.86 1 4 -1 77 429.602 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethyl-cyclohexane-1,3-dione 2-(10,10-dioxo-9H-thioxanthen-9-…

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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) 2.76 7.74 -12.45 0 4 0 68 368.454 1 ↓
Mid Mid (pH 6-8) 3.34 8.88 -39.76 0 4 -1 74 367.446 1 ↓

Analogs

16577134
16577134

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Popular Name: (4R)-2,2-dimethyl-4-thiocyanato-cyclohexane-1,3-dione (4R)-2,2-dimethyl-4-thiocyanato-…

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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) 0.50 4.88 -12.14 0 3 0 58 197.259 1 ↓

Analogs

16577131
16577131

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Popular Name: (4S)-2,2-dimethyl-4-thiocyanato-cyclohexane-1,3-dione (4S)-2,2-dimethyl-4-thiocyanato-…

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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) 0.50 4.88 -12.15 0 3 0 58 197.259 1 ↓

Analogs

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Popular Name: 5-(4-aminophenyl)cyclohexane-1,3-dione 5-(4-aminophenyl)cyclohexane-1,3…

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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) 0.47 4.36 -10.46 2 3 0 60 203.241 1 ↓
Mid Mid (pH 6-8) 1.21 4.16 -42.79 2 3 -1 66 202.233 1 ↓

Analogs

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Popular Name: 5-(3-Aminophenyl)cyclohexane-1,3-dione 5-(3-Aminophenyl)cyclohexane-1,3…

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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) 0.44 4.36 -10.31 2 3 0 60 203.241 1 ↓
Mid Mid (pH 6-8) 1.19 4.16 -42.45 2 3 -1 66 202.233 1 ↓

Analogs

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Popular Name: 5-(2-aminophenyl)cyclohexane-1,3-dione 5-(2-aminophenyl)cyclohexane-1,3…

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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) 0.35 4.48 -9.97 2 3 0 60 203.241 1 ↓
Mid Mid (pH 6-8) 1.10 4.28 -41.51 2 3 -1 66 202.233 1 ↓

Analogs

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Popular Name: 4-(3,5-Dioxocyclohexyl)benzoicacid 4-(3,5-Dioxocyclohexyl)benzoicacid

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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) 1.30 7.05 -55.23 0 4 -1 74 231.227 2 ↓
Ref Reference (pH 7) 2.05 6.85 -91.22 0 4 -2 80 230.219 2 ↓
Mid Mid (pH 6-8) 2.05 6.85 -91.19 0 4 -2 80 230.219 2 ↓

Analogs

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Popular Name: 5-(3-Fluorophenyl)cyclohexane-1,3-dione 5-(3-Fluorophenyl)cyclohexane-1,…

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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 6.56 -10.09 0 2 0 34 206.216 1 ↓
Ref Reference (pH 7) 2.28 6.36 -41.27 0 2 -1 40 205.208 1 ↓
Mid Mid (pH 6-8) 2.28 6.36 -41.25 0 2 -1 40 205.208 1 ↓

Analogs

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Popular Name: 5-(5-bromo-2-pyridyl)cyclohexane-1,3-dione 5-(5-bromo-2-pyridyl)cyclohexane…

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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) 0.73 5.24 -12.99 0 3 0 47 268.11 1 ↓
Ref Reference (pH 7) 1.47 5.05 -41.18 0 3 -1 53 267.102 1 ↓
Mid Mid (pH 6-8) 1.47 5.05 -41.18 0 3 -1 53 267.102 1 ↓

Analogs

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Popular Name: 5-(6-bromo-2-pyridyl)cyclohexane-1,3-dione 5-(6-bromo-2-pyridyl)cyclohexane…

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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) 0.90 5.14 -15.24 0 3 0 47 268.11 1 ↓
Ref Reference (pH 7) 1.64 4.95 -43.93 0 3 -1 53 267.102 1 ↓
Mid Mid (pH 6-8) 1.65 4.95 -43.96 0 3 -1 53 267.102 1 ↓

Analogs

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Popular Name: 5-(5-bromo-3-pyridyl)cyclohexane-1,3-dione 5-(5-bromo-3-pyridyl)cyclohexane…

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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 5.29 -11.67 0 3 0 47 268.11 1 ↓
Ref Reference (pH 7) 1.38 5.09 -39.55 0 3 -1 53 267.102 1 ↓
Mid Mid (pH 6-8) 1.38 5.08 -39.56 0 3 -1 53 267.102 1 ↓

Analogs

36683710
36683710
36683726
36683726
36683752
36683752
36683802
36683802

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-bromo-2-thienyl)cyclohexane-1,3-dione 5-(5-bromo-2-thienyl)cyclohexane…

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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) 1.75 6.49 -8.53 0 2 0 34 273.151 1 ↓
Ref Reference (pH 7) 2.50 6.3 -38.18 0 2 -1 40 272.143 1 ↓
Mid Mid (pH 6-8) 2.50 6.3 -38.2 0 2 -1 40 272.143 1 ↓

Analogs

34973099
34973099
34973101
34973101
34973103
34973103
34973105
34973105

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-bromo-2-furyl)cyclohexane-1,3-dione 5-(5-bromo-2-furyl)cyclohexane-1…

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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) 1.11 5.49 -8.51 0 3 0 47 257.083 1 ↓
Ref Reference (pH 7) 1.86 5.32 -39.06 0 3 -1 53 256.075 1 ↓
Mid Mid (pH 6-8) 1.86 5.32 -39.08 0 3 -1 53 256.075 1 ↓

Analogs

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Popular Name: 5-(3-pyridyl)cyclohexane-1,3-dione 5-(3-pyridyl)cyclohexane-1,3-dione

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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) -0.32 4.69 -11.31 0 3 0 47 189.214 1 ↓
Ref Reference (pH 7) 0.43 4.49 -41.93 0 3 -1 53 188.206 1 ↓
Mid Mid (pH 6-8) 0.43 4.49 -41.92 0 3 -1 53 188.206 1 ↓

Analogs

34973127
34973127
34973129
34973129
34973131
34973131

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Thien-3-ylcyclohexane-1,3-dione 5-Thien-3-ylcyclohexane-1,3-dione

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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) 0.51 5.48 -10.37 0 2 0 34 194.255 1 ↓
Ref Reference (pH 7) 1.25 5.3 -41.17 0 2 -1 40 193.247 1 ↓
Mid Mid (pH 6-8) 1.25 5.3 -41.15 0 2 -1 40 193.247 1 ↓

Analogs

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Popular Name: 5-(3-furyl)cyclohexane-1,3-dione 5-(3-furyl)cyclohexane-1,3-dione

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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) -0.13 4.57 -11.51 0 3 0 47 178.187 1 ↓
Ref Reference (pH 7) 0.61 4.39 -42.14 0 3 -1 53 177.179 1 ↓
Mid Mid (pH 6-8) 0.61 4.39 -42.15 0 3 -1 53 177.179 1 ↓

Analogs

36721163
36721163
34973018
34973018
34973020
34973020
34973022
34973022
34973024
34973024

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-nitrophenyl)cyclohexane-1,3-dione 5-(3-nitrophenyl)cyclohexane-1,3…

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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) 1.33 7.2 -18.65 0 5 0 80 233.223 2 ↓
Ref Reference (pH 7) 2.07 7 -43.91 0 5 -1 86 232.215 2 ↓
Mid Mid (pH 6-8) 2.07 7 -43.95 0 5 -1 86 232.215 2 ↓

Analogs

36683814
36683814
36988251
36988251
36988263
36988263

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-nitrophenyl)cyclohexane-1,3-dione 5-(2-nitrophenyl)cyclohexane-1,3…

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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) 0.83 7.1 -19.58 0 5 0 80 233.223 2 ↓
Ref Reference (pH 7) 1.58 6.9 -50.52 0 5 -1 86 232.215 2 ↓
Mid Mid (pH 6-8) 1.58 6.9 -50.51 0 5 -1 86 232.215 2 ↓

Analogs

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Popular Name: 5-(4-chlorophenyl)-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione 5-(4-chlorophenyl)-2-(1,2,3,4-te…

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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) 2.39 13.05 -8.76 1 6 0 77 420.9 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione 5-(4-chlorophenyl)-2-(1,2,3,4-te…

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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) 2.39 12.55 -11.64 1 6 0 77 420.9 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione 5-(4-chlorophenyl)-2-(1,2,3,4-te…

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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) 2.39 11.95 -9.98 1 6 0 77 420.9 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione 5-(4-chlorophenyl)-2-(1,2,3,4-te…

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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) 2.39 12.19 -9.77 1 6 0 77 420.9 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,4aR,6aS,6aS,6bR,8aS,12aS,14aR,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-5,6,6a,7 (4R,4aR,6aS,6aS,6bR,8aS,12aS,14a…

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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) 5.58 10.37 -9 1 3 0 54 456.711 1 ↓
Mid Mid (pH 6-8) 6.32 9.19 -48.18 1 3 -1 60 455.703 1 ↓

Parameters Provided:

ring.id = 41161
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 = 41161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=41161&filter.purchasability=annotated

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