UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

402947
402947
3637887
3637887
3637889
3637889
6096175
6096175
6096176
6096176

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Popular Name: DNC003653 DNC003653

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 217 0.58 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 130 0.60 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.50 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 32 0.66 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 940 0.53 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1200 0.52 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 98 0.61 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 930 0.53 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 100 0.61 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 137 0.60 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 930 0.53 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 132 0.60 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 930 0.53 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 130 0.60 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 930 0.53 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 430 0.56 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 76 0.62 Binding ≤ 1μM
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 2200 0.50 Binding ≤ 10μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 1200 0.52 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 930 0.53 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 137 0.60 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 100 0.61 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 930 0.53 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 132 0.60 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 930 0.53 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 130 0.60 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 930 0.53 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 430 0.56 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 76 0.62 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) 3.19 6.64 -36.66 2 2 1 25 220.336 3 ↓

Analogs

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Popular Name: (3R)-3-(o-tolyl)piperidin-3-ol (3R)-3-(o-tolyl)piperidin-3-ol

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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) 1.57 3.39 -37.39 3 2 1 37 192.282 1 ↓
Hi High (pH 8-9.5) 1.57 1.94 -2.96 2 2 0 32 191.274 1 ↓

Analogs

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Popular Name: (3S)-3-(o-tolyl)piperidin-3-ol (3S)-3-(o-tolyl)piperidin-3-ol

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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) 1.57 3.4 -36.78 3 2 1 37 192.282 1 ↓
Hi High (pH 8-9.5) 1.57 2.04 -2.31 2 2 0 32 191.274 1 ↓

Analogs

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Popular Name: (3R)-3-(m-tolyl)piperidin-3-ol (3R)-3-(m-tolyl)piperidin-3-ol

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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) 1.60 3.58 -37.85 3 2 1 37 192.282 1 ↓
Hi High (pH 8-9.5) 1.60 2.17 -3.82 2 2 0 32 191.274 1 ↓

Analogs

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Popular Name: (3S)-3-(m-tolyl)piperidin-3-ol (3S)-3-(m-tolyl)piperidin-3-ol

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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) 1.60 3.58 -37.87 3 2 1 37 192.282 1 ↓
Hi High (pH 8-9.5) 1.60 2.21 -3.23 2 2 0 32 191.274 1 ↓

Analogs

15443519
15443519

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Popular Name: (3R)-3-(p-tolyl)piperidin-3-ol (3R)-3-(p-tolyl)piperidin-3-ol

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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) 1.62 3.59 -37.81 3 2 1 37 192.282 1 ↓
Hi High (pH 8-9.5) 1.62 2.18 -3.85 2 2 0 32 191.274 1 ↓

Analogs

15443519
15443519

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Popular Name: (3S)-3-(p-tolyl)piperidin-3-ol (3S)-3-(p-tolyl)piperidin-3-ol

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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) 1.62 3.59 -37.82 3 2 1 37 192.282 1 ↓
Hi High (pH 8-9.5) 1.62 2.22 -3.18 2 2 0 32 191.274 1 ↓

Analogs

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Popular Name: (3R)-3-(3-fluorophenyl)piperidin-3-ol (3R)-3-(3-fluorophenyl)piperidin…

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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) 1.31 2.98 -39.4 3 2 1 37 196.245 1 ↓
Hi High (pH 8-9.5) 1.31 1.57 -4.61 2 2 0 32 195.237 1 ↓

Analogs

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Popular Name: (3S)-3-(3-fluorophenyl)piperidin-3-ol (3S)-3-(3-fluorophenyl)piperidin…

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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) 1.31 2.98 -39.42 3 2 1 37 196.245 1 ↓
Hi High (pH 8-9.5) 1.31 1.61 -4.23 2 2 0 32 195.237 1 ↓

Analogs

15443519
15443519

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Popular Name: (3R)-3-(4-ethylphenyl)piperidin-3-ol (3R)-3-(4-ethylphenyl)piperidin-…

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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) 2.08 4.36 -37.67 3 2 1 37 206.309 2 ↓
Hi High (pH 8-9.5) 2.08 2.95 -3.6 2 2 0 32 205.301 2 ↓

Analogs

15443519
15443519

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Popular Name: (3S)-3-(4-ethylphenyl)piperidin-3-ol (3S)-3-(4-ethylphenyl)piperidin-…

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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) 2.08 4.36 -37.69 3 2 1 37 206.309 2 ↓
Hi High (pH 8-9.5) 2.08 2.99 -3.05 2 2 0 32 205.301 2 ↓

Analogs

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Popular Name: (3R)-3-(2,5-dimethylphenyl)piperidin-3-ol (3R)-3-(2,5-dimethylphenyl)piper…

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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) 2.00 4.06 -36.83 3 2 1 37 206.309 1 ↓
Hi High (pH 8-9.5) 2.00 2.66 -4.09 2 2 0 32 205.301 1 ↓

Analogs

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Popular Name: (3S)-3-(2,5-dimethylphenyl)piperidin-3-ol (3S)-3-(2,5-dimethylphenyl)piper…

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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) 2.00 4.1 -36.93 3 2 1 37 206.309 1 ↓
Hi High (pH 8-9.5) 2.00 2.63 -2.44 2 2 0 32 205.301 1 ↓

Analogs

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Popular Name: (3R)-3-(3,5-dimethylphenyl)piperidin-3-ol (3R)-3-(3,5-dimethylphenyl)piper…

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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) 2.00 4.25 -37.94 3 2 1 37 206.309 1 ↓
Hi High (pH 8-9.5) 2.00 2.84 -3.92 2 2 0 32 205.301 1 ↓

Analogs

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Popular Name: (3S)-3-(3,5-dimethylphenyl)piperidin-3-ol (3S)-3-(3,5-dimethylphenyl)piper…

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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) 2.00 4.25 -37.94 3 2 1 37 206.309 1 ↓
Hi High (pH 8-9.5) 2.00 2.88 -3.31 2 2 0 32 205.301 1 ↓

Analogs

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Popular Name: (3R)-3-(2,4-dimethylphenyl)piperidin-3-ol (3R)-3-(2,4-dimethylphenyl)piper…

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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) 2.00 4.07 -37.37 3 2 1 37 206.309 1 ↓
Hi High (pH 8-9.5) 2.00 2.6 -3.03 2 2 0 32 205.301 1 ↓

Analogs

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Popular Name: (3S)-3-(2,4-dimethylphenyl)piperidin-3-ol (3S)-3-(2,4-dimethylphenyl)piper…

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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) 2.00 4.06 -36.74 3 2 1 37 206.309 1 ↓
Hi High (pH 8-9.5) 2.00 2.69 -2.38 2 2 0 32 205.301 1 ↓

Analogs

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Popular Name: (3R)-3-(2-methoxyphenyl)piperidin-3-ol (3R)-3-(2-methoxyphenyl)piperidi…

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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) 1.18 2.64 -34.12 3 3 1 46 208.281 2 ↓
Hi High (pH 8-9.5) 1.18 1.22 -4.54 2 3 0 41 207.273 2 ↓

Analogs

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Popular Name: (3S)-3-(2-methoxyphenyl)piperidin-3-ol (3S)-3-(2-methoxyphenyl)piperidi…

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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) 1.18 2.64 -34.07 3 3 1 46 208.281 2 ↓
Hi High (pH 8-9.5) 1.18 1.25 -3.94 2 3 0 41 207.273 2 ↓

Analogs

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Popular Name: (3R)-3-(3-methoxyphenyl)piperidin-3-ol (3R)-3-(3-methoxyphenyl)piperidi…

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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) 1.20 2.21 -39.93 3 3 1 46 208.281 2 ↓
Hi High (pH 8-9.5) 1.20 0.81 -5.19 2 3 0 41 207.273 2 ↓

Analogs

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Popular Name: (3S)-3-(3-methoxyphenyl)piperidin-3-ol (3S)-3-(3-methoxyphenyl)piperidi…

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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) 1.20 2.21 -39.96 3 3 1 46 208.281 2 ↓
Hi High (pH 8-9.5) 1.20 0.84 -4.54 2 3 0 41 207.273 2 ↓

Analogs

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Popular Name: (3R)-3-(4-methoxyphenyl)piperidin-3-ol (3R)-3-(4-methoxyphenyl)piperidi…

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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) 1.23 2.21 -40.25 3 3 1 46 208.281 2 ↓
Hi High (pH 8-9.5) 1.23 0.8 -5.16 2 3 0 41 207.273 2 ↓

Analogs

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Popular Name: (3S)-3-(4-methoxyphenyl)piperidin-3-ol (3S)-3-(4-methoxyphenyl)piperidi…

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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) 1.23 2.21 -40.22 3 3 1 46 208.281 2 ↓
Hi High (pH 8-9.5) 1.23 0.84 -4.72 2 3 0 41 207.273 2 ↓

Analogs

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Popular Name: (3R)-3-(2-chlorophenyl)piperidin-3-ol (3R)-3-(2-chlorophenyl)piperidin…

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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) 1.80 3.18 -33.5 3 2 1 37 212.7 1 ↓
Hi High (pH 8-9.5) 1.80 1.75 -3.74 2 2 0 32 211.692 1 ↓

Analogs

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Popular Name: (3S)-3-(2-chlorophenyl)piperidin-3-ol (3S)-3-(2-chlorophenyl)piperidin…

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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) 1.80 3.18 -33.51 3 2 1 37 212.7 1 ↓
Hi High (pH 8-9.5) 1.80 1.79 -3.31 2 2 0 32 211.692 1 ↓

Analogs

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Popular Name: (3R)-3-(3-chlorophenyl)piperidin-3-ol (3R)-3-(3-chlorophenyl)piperidin…

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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) 1.82 3.43 -38.62 3 2 1 37 212.7 1 ↓
Hi High (pH 8-9.5) 1.82 2.02 -3.97 2 2 0 32 211.692 1 ↓

Analogs

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Popular Name: (3S)-3-(3-chlorophenyl)piperidin-3-ol (3S)-3-(3-chlorophenyl)piperidin…

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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) 1.82 3.43 -38.6 3 2 1 37 212.7 1 ↓
Hi High (pH 8-9.5) 1.82 2.07 -3.54 2 2 0 32 211.692 1 ↓

Analogs

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Popular Name: (3R)-3-(4-chlorophenyl)piperidin-3-ol (3R)-3-(4-chlorophenyl)piperidin…

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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) 1.85 3.43 -40.87 3 2 1 37 212.7 1 ↓
Hi High (pH 8-9.5) 1.85 2.02 -3.77 2 2 0 32 211.692 1 ↓

Analogs

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Popular Name: (3S)-3-(4-chlorophenyl)piperidin-3-ol (3S)-3-(4-chlorophenyl)piperidin…

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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) 1.85 3.43 -40.87 3 2 1 37 212.7 1 ↓
Hi High (pH 8-9.5) 1.85 2.07 -3.4 2 2 0 32 211.692 1 ↓

Analogs

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Popular Name: (3R)-3-(3,4-difluorophenyl)piperidin-3-ol (3R)-3-(3,4-difluorophenyl)piper…

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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) 1.43 3.04 -44.11 3 2 1 37 214.235 1 ↓
Hi High (pH 8-9.5) 1.43 1.62 -5.79 2 2 0 32 213.227 1 ↓

Analogs

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Popular Name: (3S)-3-(3,4-difluorophenyl)piperidin-3-ol (3S)-3-(3,4-difluorophenyl)piper…

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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) 1.43 3.04 -44.09 3 2 1 37 214.235 1 ↓
Hi High (pH 8-9.5) 1.43 1.67 -5.57 2 2 0 32 213.227 1 ↓

Analogs

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Popular Name: (3R)-3-(3,5-difluorophenyl)piperidin-3-ol (3R)-3-(3,5-difluorophenyl)piper…

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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) 1.43 3.05 -42.4 3 2 1 37 214.235 1 ↓
Hi High (pH 8-9.5) 1.43 1.64 -3.8 2 2 0 32 213.227 1 ↓

Analogs

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Popular Name: (3S)-3-(3,5-difluorophenyl)piperidin-3-ol (3S)-3-(3,5-difluorophenyl)piper…

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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) 1.43 3.05 -42.4 3 2 1 37 214.235 1 ↓
Hi High (pH 8-9.5) 1.43 1.68 -3.44 2 2 0 32 213.227 1 ↓

Analogs

15443519
15443519

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Popular Name: (3R)-3-(4-isopropylphenyl)piperidin-3-ol (3R)-3-(4-isopropylphenyl)piperi…

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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) 2.68 4.84 -37.53 3 2 1 37 220.336 2 ↓
Hi High (pH 8-9.5) 2.68 3.43 -3.5 2 2 0 32 219.328 2 ↓

Analogs

15443519
15443519

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-isopropylphenyl)piperidin-3-ol (3S)-3-(4-isopropylphenyl)piperi…

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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) 2.68 4.84 -37.54 3 2 1 37 220.336 2 ↓
Hi High (pH 8-9.5) 2.68 3.48 -2.96 2 2 0 32 219.328 2 ↓

Analogs

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Popular Name: (3R)-3-(4-ethoxyphenyl)piperidin-3-ol (3R)-3-(4-ethoxyphenyl)piperidin…

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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) 1.60 3.14 -40.13 3 3 1 46 222.308 3 ↓
Hi High (pH 8-9.5) 1.60 1.73 -5.01 2 3 0 41 221.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-ethoxyphenyl)piperidin-3-ol (3S)-3-(4-ethoxyphenyl)piperidin…

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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) 1.60 3.14 -40.12 3 3 1 46 222.308 3 ↓
Hi High (pH 8-9.5) 1.60 1.77 -4.52 2 3 0 41 221.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-5-(4-tert-butylphenyl)-2-methyl-piperidine (2R,5R)-5-(4-tert-butylphenyl)-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) 4.60 8.62 -37.7 2 1 1 17 232.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-5-(4-tert-butylphenyl)-2-methyl-piperidine (2S,5R)-5-(4-tert-butylphenyl)-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) 4.60 8.89 -36.98 2 1 1 17 232.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-5-(4-tert-butylphenyl)-2-methyl-piperidine (2R,5S)-5-(4-tert-butylphenyl)-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) 4.60 8.89 -36.99 2 1 1 17 232.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-5-(4-tert-butylphenyl)-2-methyl-piperidine (2S,5S)-5-(4-tert-butylphenyl)-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) 4.60 8.62 -37.72 2 1 1 17 232.391 2 ↓

Analogs

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Popular Name: (3R)-3-(2,4-dimethylphenyl)-3,5,5-trimethyl-piperidine (3R)-3-(2,4-dimethylphenyl)-3,5,…

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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) 4.08 8.18 -40.12 2 1 1 17 232.391 1 ↓

Analogs

15443519
15443519

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-tert-butylphenyl)piperidin-3-ol (3R)-3-(4-tert-butylphenyl)piper…

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Activity (Go SEA)

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 5.24 -37.5 3 2 1 37 234.363 2 ↓
Hi High (pH 8-9.5) 2.88 3.83 -3.49 2 2 0 32 233.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-tert-butylphenyl)piperidin-3-ol (3S)-3-(4-tert-butylphenyl)piper…

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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 5.24 -37.49 3 2 1 37 234.363 2 ↓
Hi High (pH 8-9.5) 2.88 3.87 -2.88 2 2 0 32 233.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-5-(3,4-dimethoxyphenyl)-2-methyl-piperidine (2R,5R)-5-(3,4-dimethoxyphenyl)-…

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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) 2.54 5.49 -44.76 2 3 1 35 236.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-5-(3,4-dimethoxyphenyl)-2-methyl-piperidine (2S,5R)-5-(3,4-dimethoxyphenyl)-…

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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) 2.54 5.77 -44.1 2 3 1 35 236.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-piperidine (2R,5S)-5-(3,4-dimethoxyphenyl)-…

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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) 2.54 5.77 -44.11 2 3 1 35 236.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-piperidine (2S,5S)-5-(3,4-dimethoxyphenyl)-…

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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) 2.54 5.49 -44.72 2 3 1 35 236.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-5-(2,5-dimethoxyphenyl)-2-methyl-piperidine (2R,5R)-5-(2,5-dimethoxyphenyl)-…

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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 4.98 -37.54 2 3 1 35 236.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-5-(2,5-dimethoxyphenyl)-2-methyl-piperidine (2S,5R)-5-(2,5-dimethoxyphenyl)-…

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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 5.26 -36.83 2 3 1 35 236.335 3 ↓

Parameters Provided:

ring.id = 283
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 = 283 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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