UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1678577
1678577
1678578
1678578
1678579
1678579

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Popular Name: INN INN

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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 2.91 -6.81 1 3 0 38 191.23 1 ↓

Analogs

2029585
2029585

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Popular Name: USAN) USAN)

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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 -0.1 -8.61 1 3 0 38 245.2 2 ↓

Analogs

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Popular Name: N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-3-oxo-morpholin-2-y N-[(4-carbamimidoylphenyl)methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 130 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 130 0.28 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 130 0.28 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) -0.63 1.15 -50.45 6 12 1 175 506.561 10 ↓
Hi High (pH 8-9.5) -0.63 2.63 -87.11 5 12 0 177 505.553 10 ↓

Analogs

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Popular Name: N-[(3S)-3-benzyl-5-oxo-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]-N-(cyclopentylmethyl)-4-methoxy-benzen N-[(3S)-3-benzyl-5-oxo-1,9-dioxa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 23 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 23 0.29 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 23 0.29 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) 4.50 9.93 -17.52 0 8 0 85 528.671 8 ↓

Analogs

11999657
11999657

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Popular Name: (2S)-2,5,5-trimethylmorpholin-3-one (2S)-2,5,5-trimethylmorpholin-3-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) 0.44 -1.58 -6.3 1 3 0 38 143.186 0 ↓

Analogs

11999655
11999655

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Popular Name: (2R)-2,5,5-trimethylmorpholin-3-one (2R)-2,5,5-trimethylmorpholin-3-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) 0.44 -1.58 -6.29 1 3 0 38 143.186 0 ↓

Analogs

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Popular Name: N-Benzyl-morpholin-3-one N-Benzyl-morpholin-3-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) 0.91 4.41 -8.34 0 3 0 30 191.23 2 ↓

Analogs

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Popular Name: [2-(4-fluorophenyl)-2-oxo-ethyl] [2-(4-fluorophenyl)-2-oxo-ethyl]

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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) 2.95 10.96 -18.94 1 8 0 102 468.481 8 ↓

Analogs

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Popular Name: [2-(4-fluorophenyl)-2-oxo-ethyl] [2-(4-fluorophenyl)-2-oxo-ethyl]

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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) 2.95 11.14 -16.48 1 8 0 102 468.481 8 ↓

Analogs

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Popular Name: [2-(4-fluorophenyl)-2-oxo-ethyl] [2-(4-fluorophenyl)-2-oxo-ethyl]

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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) 2.95 11.14 -16.43 1 8 0 102 468.481 8 ↓

Analogs

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Popular Name: [2-(4-fluorophenyl)-2-oxo-ethyl] [2-(4-fluorophenyl)-2-oxo-ethyl]

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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) 2.95 10.96 -19.32 1 8 0 102 468.481 8 ↓

Analogs

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Popular Name: [2-(3-methoxyphenyl)-2-oxo-ethyl] [2-(3-methoxyphenyl)-2-oxo-ethyl]

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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 10.34 -19.53 1 9 0 111 468.506 11 ↓

Analogs

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Popular Name: [2-(3-methoxyphenyl)-2-oxo-ethyl] [2-(3-methoxyphenyl)-2-oxo-ethyl]

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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 10.33 -19.57 1 9 0 111 468.506 11 ↓

Analogs

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Popular Name: [2-(4-methoxyphenyl)-2-oxo-ethyl] [2-(4-methoxyphenyl)-2-oxo-ethyl]

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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) 2.82 10.34 -17.98 1 9 0 111 468.506 11 ↓

Analogs

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Popular Name: [2-(4-methoxyphenyl)-2-oxo-ethyl] [2-(4-methoxyphenyl)-2-oxo-ethyl]

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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) 2.82 10.34 -18.12 1 9 0 111 468.506 11 ↓

Analogs

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Popular Name: [2-(2-methoxyphenyl)-2-oxo-ethyl] [2-(2-methoxyphenyl)-2-oxo-ethyl]

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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) 2.78 11.22 -20.38 1 9 0 111 468.506 11 ↓

Analogs

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Popular Name: [2-(2-methoxyphenyl)-2-oxo-ethyl] [2-(2-methoxyphenyl)-2-oxo-ethyl]

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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) 2.78 11.22 -20.45 1 9 0 111 468.506 11 ↓

Analogs

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Popular Name: [2-(4-ethoxyphenyl)-2-oxo-ethyl] [2-(4-ethoxyphenyl)-2-oxo-ethyl]

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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) 2.70 10.51 -17.97 1 9 0 111 468.506 11 ↓

Analogs

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Popular Name: [2-(4-ethoxyphenyl)-2-oxo-ethyl] [2-(4-ethoxyphenyl)-2-oxo-ethyl]

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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) 2.70 10.51 -17.93 1 9 0 111 468.506 11 ↓

Analogs

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Popular Name: [2-(4-methoxyphenyl)-2-oxo-ethyl] [2-(4-methoxyphenyl)-2-oxo-ethyl]

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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 6.33 -18.91 2 10 0 131 470.478 11 ↓

Analogs

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Popular Name: [2-(4-methoxyphenyl)-2-oxo-ethyl] [2-(4-methoxyphenyl)-2-oxo-ethyl]

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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 6.38 -18.79 2 10 0 131 470.478 11 ↓

Analogs

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Popular Name: [2-(3-methoxyphenyl)-2-oxo-ethyl] [2-(3-methoxyphenyl)-2-oxo-ethyl]

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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) 1.29 6.32 -20.72 2 10 0 131 470.478 11 ↓

Analogs

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Popular Name: [2-(3-methoxyphenyl)-2-oxo-ethyl] [2-(3-methoxyphenyl)-2-oxo-ethyl]

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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) 1.29 6.38 -20.77 2 10 0 131 470.478 11 ↓

Analogs

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Popular Name: [2-(2-methoxyphenyl)-2-oxo-ethyl] [2-(2-methoxyphenyl)-2-oxo-ethyl]

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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) 1.27 7.2 -21.71 2 10 0 131 470.478 11 ↓

Analogs

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Popular Name: [2-(2-methoxyphenyl)-2-oxo-ethyl] [2-(2-methoxyphenyl)-2-oxo-ethyl]

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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) 1.27 7.26 -21.7 2 10 0 131 470.478 11 ↓

Analogs

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Popular Name: [2-(3,4-dimethoxyphenyl)-2-oxo-ethyl] [2-(3,4-dimethoxyphenyl)-2-oxo-e…

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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) 1.54 8.5 -20.56 1 10 0 120 470.478 10 ↓

Analogs

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Popular Name: [2-(3,4-dimethoxyphenyl)-2-oxo-ethyl] [2-(3,4-dimethoxyphenyl)-2-oxo-e…

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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) 1.54 8.5 -20.62 1 10 0 120 470.478 10 ↓

Analogs

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Popular Name: [2-(4-chlorophenyl)-2-oxo-ethyl] [2-(4-chlorophenyl)-2-oxo-ethyl]

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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) 2.96 10.84 -16.91 1 8 0 102 470.909 8 ↓

Analogs

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Popular Name: [2-(4-chlorophenyl)-2-oxo-ethyl] [2-(4-chlorophenyl)-2-oxo-ethyl]

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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) 2.96 10.9 -16.98 1 8 0 102 470.909 8 ↓

Analogs

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Popular Name: [2-(4-chlorophenyl)-2-oxo-ethyl] [2-(4-chlorophenyl)-2-oxo-ethyl]

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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) 2.96 10.92 -16.96 1 8 0 102 470.909 8 ↓

Analogs

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Popular Name: [2-(4-chlorophenyl)-2-oxo-ethyl] [2-(4-chlorophenyl)-2-oxo-ethyl]

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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) 2.96 10.84 -16.91 1 8 0 102 470.909 8 ↓

Analogs

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Popular Name: [2-(2-chlorophenyl)-2-oxo-ethyl] [2-(2-chlorophenyl)-2-oxo-ethyl]

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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) 2.91 10.75 -19.66 1 8 0 102 470.909 8 ↓

Analogs

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Popular Name: [2-(2-chlorophenyl)-2-oxo-ethyl] [2-(2-chlorophenyl)-2-oxo-ethyl]

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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) 2.91 10.81 -19.81 1 8 0 102 470.909 8 ↓

Analogs

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Popular Name: [2-(2-chlorophenyl)-2-oxo-ethyl] [2-(2-chlorophenyl)-2-oxo-ethyl]

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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) 2.91 10.83 -19.75 1 8 0 102 470.909 8 ↓

Analogs

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Popular Name: [2-(2-chlorophenyl)-2-oxo-ethyl] [2-(2-chlorophenyl)-2-oxo-ethyl]

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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) 2.91 10.75 -19.78 1 8 0 102 470.909 8 ↓

Analogs

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Popular Name: [2-(4-chlorophenyl)-2-oxo-ethyl] [2-(4-chlorophenyl)-2-oxo-ethyl]

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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 11.54 -16.69 1 8 0 102 472.925 10 ↓

Analogs

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Popular Name: [2-(4-chlorophenyl)-2-oxo-ethyl] [2-(4-chlorophenyl)-2-oxo-ethyl]

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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 11.55 -16.81 1 8 0 102 472.925 10 ↓

Analogs

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Popular Name: [2-(2-chlorophenyl)-2-oxo-ethyl] [2-(2-chlorophenyl)-2-oxo-ethyl]

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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) 3.40 11.46 -18.79 1 8 0 102 472.925 10 ↓

Analogs

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Popular Name: [2-(2-chlorophenyl)-2-oxo-ethyl] [2-(2-chlorophenyl)-2-oxo-ethyl]

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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) 3.40 11.45 -18.9 1 8 0 102 472.925 10 ↓

Analogs

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Popular Name: [2-(4-chlorophenyl)-2-oxo-ethyl] [2-(4-chlorophenyl)-2-oxo-ethyl]

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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) 1.94 7.53 -17.17 2 9 0 122 474.897 10 ↓

Analogs

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Popular Name: [2-(4-chlorophenyl)-2-oxo-ethyl] [2-(4-chlorophenyl)-2-oxo-ethyl]

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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) 1.94 7.59 -17.08 2 9 0 122 474.897 10 ↓

Analogs

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Popular Name: [2-(2-chlorophenyl)-2-oxo-ethyl] [2-(2-chlorophenyl)-2-oxo-ethyl]

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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) 1.89 7.44 -20.03 2 9 0 122 474.897 10 ↓

Analogs

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Popular Name: [2-(2-chlorophenyl)-2-oxo-ethyl] [2-(2-chlorophenyl)-2-oxo-ethyl]

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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) 1.89 7.5 -20.02 2 9 0 122 474.897 10 ↓

Analogs

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Popular Name: [2-(2,4-dichlorophenyl)-2-oxo-ethyl] [2-(2,4-dichlorophenyl)-2-oxo-et…

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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) 3.17 10.22 -17.61 1 8 0 102 479.316 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2,4-dichlorophenyl)-2-oxo-ethyl] [2-(2,4-dichlorophenyl)-2-oxo-et…

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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) 3.17 10.22 -17.63 1 8 0 102 479.316 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dichlorophenyl)-2-oxo-ethyl] [2-(3,4-dichlorophenyl)-2-oxo-et…

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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) 3.17 10.25 -17.79 1 8 0 102 479.316 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dichlorophenyl)-2-oxo-ethyl] [2-(3,4-dichlorophenyl)-2-oxo-et…

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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) 3.17 10.26 -17.79 1 8 0 102 479.316 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-methoxyphenyl)-2-oxo-ethyl] [2-(4-methoxyphenyl)-2-oxo-ethyl]

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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) 2.84 10.21 -20.35 1 9 0 111 480.517 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-methoxyphenyl)-2-oxo-ethyl] [2-(4-methoxyphenyl)-2-oxo-ethyl]

Find On: PubMed — Wikipedia — Google

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) 2.84 10.39 -17.87 1 9 0 111 480.517 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-methoxyphenyl)-2-oxo-ethyl] [2-(4-methoxyphenyl)-2-oxo-ethyl]

Find On: PubMed — Wikipedia — Google

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) 2.84 10.38 -17.79 1 9 0 111 480.517 9 ↓

Parameters Provided:

ring.id = 228
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 = 228 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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