UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

119967
119967
155356
155356
525571
525571
1069133
1069133
3881689
3881689

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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 7.84 -13.76 0 3 0 43 246.306 0

Analogs

5735877
5735877
5752142
5752142
5752192
5752192
13572721
13572721
13572724
13572724

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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

2003682
2003682
2003683
2003683
2003684
2003684

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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) -1.03 -1.13 -28.43 3 6 0 98 226.232 3

Analogs

57495
57495
3871366
3871366
3871367
3871367
11616549
11616549

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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 2.6 -13.88 0 8 0 105 258.182 4

Analogs

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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) 0.82 -1.24 -18.28 2 7 0 93 320.345 6

Analogs

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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) 0.82 -1.17 -18.55 2 7 0 93 320.345 6

Analogs

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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) 1.58 8.68 -17.46 0 6 0 70 306.705 4

Analogs

5778462
5778462

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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) 1.39 2.74 -14.77 0 5 0 61 262.261 5

Analogs

5778458
5778458

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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) 1.39 2.81 -15.17 0 5 0 61 262.261 5

Analogs

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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) 0.43 4.01 -23.63 3 5 0 81 244.316 5

Analogs

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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) -0.16 0.38 -30.5 1 7 0 80 390.411 5

Analogs

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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) -0.16 0.24 -24.73 1 7 0 80 390.411 5

Analogs

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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) -0.16 8.78 -26.91 1 7 0 81 390.411 5

Analogs

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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) -0.16 0.31 -17.57 1 7 0 80 390.411 5

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLRA1-1-E Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLRA1_HUMAN P23415 Glycine Receptor Subunit Alpha-1, Human 4200 0.25 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) -2.38 1.46 -21.28 3 10 0 149 424.402 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLRA1-1-E Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLRA1_HUMAN P23415 Glycine Receptor Subunit Alpha-1, Human 4200 0.25 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) -2.38 1.96 -21.25 3 10 0 149 424.402 1

Analogs

7149678
7149678

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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) 0.75 3.22 -11.12 0 6 0 89 306.343 5

Analogs

7149674
7149674

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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) 0.75 3.22 -10.99 0 6 0 89 306.343 5

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUOX2-1-E Thyroid Oxidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.28 Binding ≤ 10μM
Z50591-1-O Bos Taurus (cluster #1 Of 3), Other Other 3 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50591 Z50591 Bos Taurus 1.22 0.28 Binding ≤ 1μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 1.22 0.28 Binding ≤ 1μM
Z50591 Z50591 Bos Taurus 1.22 0.28 Binding ≤ 10μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 1.22 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) 6.63 12.17 -13.87 4 8 0 126 640.943 25

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUOX2-1-E Thyroid Oxidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50591-1-O Bos Taurus (cluster #1 Of 3), Other Other 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50591 Z50591 Bos Taurus 0.18 0.31 Binding ≤ 1μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 0.18 0.31 Binding ≤ 1μM
Z50591 Z50591 Bos Taurus 0.18 0.31 Binding ≤ 10μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 0.18 0.31 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) 8.23 16.38 -12.01 3 7 0 105 624.944 25

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUOX2-1-E Thyroid Oxidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
Z50591-1-O Bos Taurus (cluster #1 Of 3), Other Other 1 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50591 Z50591 Bos Taurus 0.54 0.28 Binding ≤ 1μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 0.54 0.28 Binding ≤ 1μM
Z50591 Z50591 Bos Taurus 0.54 0.28 Binding ≤ 10μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 0.54 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) 6.90 12.19 -13.51 4 9 0 138 653.942 25

Analogs

34474291
34474291
34474293
34474293
42804857
42804857

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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) 2.58 13.08 -18.8 0 11 0 144 548.585 8

Analogs

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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) 1.06 5.31 -22.07 2 9 0 136 502.56 4

Analogs

34474293
34474293
34474295
34474295
42805007
42805007

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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) 1.56 11.83 -20.52 1 12 0 164 564.584 8

Analogs

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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 5.99 -47.35 1 5 1 57 216.257 6
Mid Mid (pH 6-8) -0.73 3.58 -10.99 0 5 0 56 215.249 6

Analogs

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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 5.98 -44.27 1 5 1 57 216.257 6
Mid Mid (pH 6-8) -0.73 3.71 -11.03 0 5 0 56 215.249 6

Analogs

33816930
33816930
40741629
40741629
40741630
40741630

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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 -2.37 -23.12 2 11 0 154 362.316 3

Analogs

40741629
40741629
40741630
40741630
33816929
33816929

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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 -3.22 -20.62 2 11 0 154 362.316 3

Analogs

40892569
40892569
40892571
40892571
40892573
40892573
40892575
40892575

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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) -0.14 1.66 -20.59 3 8 0 126 378.377 6

Analogs

40892569
40892569
40892571
40892571
40892573
40892573
40892575
40892575

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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) -0.14 1.65 -21.32 3 8 0 126 378.377 6

Analogs

40892569
40892569
40892571
40892571
40892573
40892573
40892575
40892575

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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) -0.14 2.1 -21.43 3 8 0 126 378.377 6

Analogs

40892569
40892569
40892571
40892571
40892573
40892573
40892575
40892575

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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) -0.14 2.2 -21.21 3 8 0 126 378.377 6

Analogs

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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 1.78 -39.99 5 6 1 100 264.305 5
Hi High (pH 8-9.5) -1.62 -0.42 -14.67 4 6 0 99 263.297 5

Analogs

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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 1.49 -39.2 5 6 1 100 264.305 5
Hi High (pH 8-9.5) -1.62 -0.38 -14.83 4 6 0 99 263.297 5

Analogs

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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) -1.64 1.78 -40.24 5 6 1 100 264.305 5
Mid Mid (pH 6-8) -1.64 -0.43 -14.81 4 6 0 99 263.297 5

Analogs

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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) -1.64 1.79 -36.74 5 6 1 100 264.305 5
Mid Mid (pH 6-8) -1.64 -0.13 -12.18 4 6 0 99 263.297 5

Analogs

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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) -1.26 2.11 -35.56 5 6 1 100 264.305 5
Mid Mid (pH 6-8) -1.26 -0.27 -12.45 4 6 0 99 263.297 5

Analogs

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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) -1.26 2.93 -51.65 5 6 1 100 264.305 5
Mid Mid (pH 6-8) -1.26 -0.02 -14.63 4 6 0 99 263.297 5

Analogs

38436748
38436748
38436749
38436749

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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 3.39 -10.11 2 5 0 59 261.325 2

Analogs

38436748
38436748
38436749
38436749

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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 3.37 -10.22 2 5 0 59 261.325 2

Analogs

38436748
38436748
38436749
38436749

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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) 0.20 4.32 -8.7 2 5 0 59 261.325 2

Analogs

38436748
38436748
38436749
38436749

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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) 0.20 4.3 -8.76 2 5 0 59 261.325 2

Analogs

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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) -0.48 2.94 -35.77 3 6 1 73 263.321 2
Hi High (pH 8-9.5) -0.48 2.46 -12.06 2 6 0 72 262.313 2

Analogs

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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) -0.48 2.92 -34.85 3 6 1 73 263.321 2
Hi High (pH 8-9.5) -0.48 2.45 -11.17 2 6 0 72 262.313 2

Analogs

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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) -0.48 3.2 -33.2 3 6 1 73 263.321 2
Mid Mid (pH 6-8) -0.48 2.88 -12.81 2 6 0 72 262.313 2
Lo Low (pH 4.5-6) -0.48 5.35 -94.86 4 6 2 74 264.329 2

Analogs

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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) -0.48 3.16 -33.91 3 6 1 73 263.321 2
Mid Mid (pH 6-8) -0.48 2.85 -12.83 2 6 0 72 262.313 2
Lo Low (pH 4.5-6) -0.48 5.34 -95.43 4 6 2 74 264.329 2

Analogs

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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) -0.70 3.37 -30.88 3 6 1 73 263.321 2
Mid Mid (pH 6-8) -0.70 2.9 -14.71 2 6 0 72 262.313 2
Lo Low (pH 4.5-6) -0.70 5.68 -94.41 4 6 2 74 264.329 2

Analogs

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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) -0.70 3.51 -34.3 3 6 1 73 263.321 2
Mid Mid (pH 6-8) -0.70 3.04 -11.04 2 6 0 72 262.313 2
Lo Low (pH 4.5-6) -0.70 5.68 -94.3 4 6 2 74 264.329 2

Analogs

Draw Identity 99% 90% 80% 70%

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) -0.89 2.93 -37.15 3 6 1 73 263.321 2
Mid Mid (pH 6-8) -0.89 5.08 -91.01 4 6 2 74 264.329 2

Analogs

Draw Identity 99% 90% 80% 70%

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) -0.89 2.91 -37.33 3 6 1 73 263.321 2
Mid Mid (pH 6-8) -0.89 5.08 -91.04 4 6 2 74 264.329 2

Parameters Provided:

ring.id = 462
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 = 462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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