UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34355599
34355599
34355600
34355600
34355659
34355659

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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) -0.41 -0.48 -30.19 2 3 1 28 145.226 1
Mid Mid (pH 6-8) -0.41 -0.46 -33.77 2 3 1 28 145.226 1
Mid Mid (pH 6-8) -0.41 -2.92 -4.98 1 3 0 27 144.218 1

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) 2.29 0.73 -38.28 0 3 -1 49 168.559 0
Mid Mid (pH 6-8) 1.83 2.47 -9.52 1 3 0 46 169.567 0

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) 2.21 2.29 -28.71 0 5 -1 82 195.179 1
Mid Mid (pH 6-8) 1.75 3.38 -10.1 1 5 0 79 196.187 1

Analogs

37039588
37039588
43499852
43499852
43499855
43499855
43499864
43499864
43499867
43499867

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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) -1.45 1.26 -34.57 2 4 1 37 172.252 2
Hi High (pH 8-9.5) -1.45 0.43 -43.6 2 4 1 40 172.252 2
Hi High (pH 8-9.5) -1.45 -0.99 -8.36 1 4 0 36 171.244 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

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) 2.41 2.99 -5.68 1 2 0 29 228.999 1
Hi High (pH 8-9.5) 2.41 2.86 -30.2 0 2 -1 27 227.991 1

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) 1.05 2 -8.31 1 3 0 52 171.985 0
Ref Reference (pH 7) 1.05 1.85 -4.09 1 3 0 52 171.985 0
Hi High (pH 8-9.5) 1.05 1.83 -26.78 0 3 -1 51 170.977 0

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) 3.19 2.07 -4.83 1 2 0 33 206.064 1

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) 1.22 2.9 -6.53 1 2 0 29 208.002 0
Ref Reference (pH 7) 1.22 2.92 -4.65 1 2 0 29 208.002 0
Mid Mid (pH 6-8) 1.22 3.31 -31.37 2 2 1 30 209.01 0

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) -1.46 4.81 -130.19 6 2 2 55 214.312 3
Hi High (pH 8-9.5) -1.46 4.16 -3.41 4 2 0 52 212.296 3
Mid Mid (pH 6-8) -1.46 4.49 -41.34 5 2 1 54 213.304 3

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) -0.68 3.1 -47.29 2 4 1 38 181.263 3
Hi High (pH 8-9.5) -0.68 1.91 -6.33 1 4 0 33 180.255 3
Mid Mid (pH 6-8) -0.68 3.58 -86.53 3 4 2 39 182.271 3

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 2.14 -11.71 4 4 0 70 116.149 0
Ref Reference (pH 7) -0.09 2.11 -41.85 3 4 -1 68 115.141 0

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) -1.46 4.81 -130.13 6 2 2 55 214.312 3
Hi High (pH 8-9.5) -1.46 4.35 -2.89 4 2 0 52 212.296 3
Mid Mid (pH 6-8) -1.46 4.58 -41.09 5 2 1 54 213.304 3

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) 0.88 1.01 -5.02 3 3 0 55 176.017 0
Hi High (pH 8-9.5) 0.52 1.27 -8.67 2 3 0 51 176.017 0
Hi High (pH 8-9.5) 0.52 1.29 -8.75 2 3 0 51 176.017 0

Analogs

37037832
37037832
37039567
37039567
37039811
37039811
37049277
37049277
37049283
37049283

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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) -0.10 3.29 -34.75 2 4 1 37 212.317 2
Hi High (pH 8-9.5) -0.10 2.48 -43.79 2 4 1 40 212.317 2
Hi High (pH 8-9.5) -0.10 1.07 -8.07 1 4 0 36 211.309 2

Analogs

23361495
23361495
23361502
23361502

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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) 0.74 4.53 -31.92 3 2 1 30 177.271 2
Mid Mid (pH 6-8) 0.74 2.39 -44 3 2 1 31 177.271 2
Lo Low (pH 4.5-6) 0.74 4.82 -117.51 4 2 2 32 178.279 2

Analogs

4290130
4290130

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.33 -0.59 -23.21 3 2 0 50 112.054 1
Mid Mid (pH 6-8) 0.33 -0.34 -35.3 2 2 -1 48 111.046 1

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) 3.59 4.98 -57.87 0 4 -1 62 262.31 4
Mid Mid (pH 6-8) 3.59 6.02 -25.5 1 4 0 63 263.318 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) 0.04 1.63 -16.02 1 3 0 46 110.116 1
Ref Reference (pH 7) 0.04 1.57 -9.85 1 3 0 46 110.116 1
Mid Mid (pH 6-8) 0.04 2.04 -35.77 2 3 1 47 111.124 1

Analogs

34956916
34956916
34956919
34956919

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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) 1.71 4.2 -8.2 1 3 0 46 172.187 2

Analogs

31973068
31973068
31973069
31973069
31973071
31973071
31973074
31973074

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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) 1.24 6.21 -55.41 0 4 -1 57 189.194 3
Mid Mid (pH 6-8) 1.24 6.65 -50.4 1 4 0 59 190.202 3

Analogs

39712271
39712271

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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) -0.28 -1.72 -25.18 2 2 0 31 100.165 0
Mid Mid (pH 6-8) -0.28 -0.61 -36.24 3 2 1 29 101.173 0
Lo Low (pH 4.5-6) -0.28 0.74 -107.81 4 2 2 33 102.181 0

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) 0.40 -1.05 -23.72 2 2 0 31 114.192 0
Hi High (pH 8-9.5) 0.40 -1.13 -1.54 2 2 0 24 114.192 0
Mid Mid (pH 6-8) 0.40 0.05 -35.72 3 2 1 29 115.2 0

Analogs

33799774
33799774
33799775
33799775
33799776
33799776

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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) -2.83 -1.42 -57.54 3 4 0 69 130.147 1
Hi High (pH 8-9.5) -2.83 -1.75 -43.99 2 4 -1 64 129.139 1
Mid Mid (pH 6-8) -2.83 -0.15 -90.67 4 4 1 73 131.155 1

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

Analogs

39123517
39123517

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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 3.51 -47.46 0 5 -1 82 139.09 1
Mid Mid (pH 6-8) 0.73 2.54 -14.92 1 5 0 79 140.098 1
Lo Low (pH 4.5-6) 0.73 2.76 -43.8 2 5 1 80 141.106 1

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) 0.44 1.57 -51.39 2 3 1 51 198.267 2
Mid Mid (pH 6-8) 0.44 -0.12 -9.33 1 3 0 46 197.259 2

Analogs

44672248
44672248

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS3-4-E Nitric Oxide Synthase, Endothelial (cluster #4 Of 7), Eukaryotic Eukaryotes 8700 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 8700 0.64 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) 2.29 -0.12 -42.6 0 3 -1 49 168.559 0
Mid Mid (pH 6-8) 1.83 2.51 -6.85 1 3 0 46 169.567 0

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) 0.47 0.87 -53.54 2 4 1 60 228.293 3
Mid Mid (pH 6-8) 0.47 -0.83 -10.95 1 4 0 55 227.285 3

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) 1.87 7.42 -36.16 1 4 1 34 263.361 6
Mid Mid (pH 6-8) 1.87 7.59 -38.51 1 4 1 34 263.361 6
Mid Mid (pH 6-8) 1.87 5.21 -5.83 0 4 0 33 262.353 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) 1.16 6.08 -38.37 2 4 1 52 272.353 3
Mid Mid (pH 6-8) 1.16 5.62 -12.97 1 4 0 51 271.345 3

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) -1.27 -1.05 -86.02 4 6 2 74 242.323 3
Hi High (pH 8-9.5) -0.90 0.01 -53.1 3 6 1 69 241.315 3
Hi High (pH 8-9.5) -1.27 -2.4 -38.8 3 6 1 69 241.315 3

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) -0.81 -0.22 -7.04 3 5 0 71 145.162 1

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

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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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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) 5.21 6.59 -6.8 2 5 0 63 345.487 5
Mid Mid (pH 6-8) 5.21 7.84 -37.98 3 5 1 68 346.495 5
Lo Low (pH 4.5-6) 5.21 6.78 -34.24 3 5 1 64 346.495 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) 5.21 6.34 -8.63 2 5 0 63 345.487 5
Mid Mid (pH 6-8) 5.21 7.41 -39.32 3 5 1 68 346.495 5
Lo Low (pH 4.5-6) 5.21 6.92 -32.02 3 5 1 64 346.495 5

Analogs

23361495
23361495
23361502
23361502

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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) 0.74 4.86 -114.94 4 2 2 32 178.279 2
Mid Mid (pH 6-8) 0.74 2.43 -42.94 3 2 1 31 177.271 2
Lo Low (pH 4.5-6) 0.74 4.58 -32.39 3 2 1 30 177.271 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) 5.14 15.26 -35.16 0 3 1 29 368.485 5
Mid Mid (pH 6-8) 5.14 15.1 -9.83 0 3 0 29 367.477 5
Mid Mid (pH 6-8) 5.14 15.68 -95.37 1 3 2 30 369.493 5

Analogs

1531008
1531008

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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) -2.77 -5.54 -49.93 4 7 -1 138 193.131 5
Ref Reference (pH 7) -2.77 -5.47 -49.2 4 7 -1 138 193.131 5
Ref Reference (pH 7) -2.77 -4.49 -49.62 4 7 -1 138 193.131 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) -3.62 4.44 -28.86 0 7 1 59 235.271 3
Ref Reference (pH 7) -2.81 4.06 -15.2 0 7 0 61 235.271 1
Mid Mid (pH 6-8) -2.81 0.53 -92.46 1 7 2 62 236.279 1

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) 1.86 2.02 -7.85 2 3 0 49 178.166 1
Hi High (pH 8-9.5) 1.90 3.04 -50.58 0 3 -1 48 177.158 1
Hi High (pH 8-9.5) 1.86 2.65 -36.04 1 3 -1 52 177.158 1

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

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) -0.39 0.3 -8.82 3 4 0 78 108.104 0
Ref Reference (pH 7) -0.39 0.31 -7.61 3 4 0 78 108.104 0

Analogs

896658
896658

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-6-O HepG2 (Hepatoblastoma Cells) (cluster #6 Of 8), Other Other 270 1.02 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 270 1.02 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.13 3.38 -9.57 5 5 0 89 129.167 3
Mid Mid (pH 6-8) -1.26 2.21 -25.45 6 5 1 93 130.175 2
Lo Low (pH 4.5-6) -1.13 3.29 -32.15 6 5 1 91 130.175 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1 1.05 Functional ≤ 10μM
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 9700 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 0.5 1.09 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 10 0.93 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.12 -5.47 -13.37 2 6 0 107 175.116 2
Hi High (pH 8-9.5) -4.12 -4.62 -15.59 2 6 0 107 175.116 2
Hi High (pH 8-9.5) -0.93 -8.02 -141.02 3 6 -2 120 174.108 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) 3.06 4.35 -26.55 1 1 1 14 130.236 2
Hi High (pH 8-9.5) 3.06 3.89 -1.68 0 1 0 12 129.228 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) 3.06 4.52 -26.6 1 1 1 14 130.236 2
Hi High (pH 8-9.5) 3.06 4.04 -1.71 0 1 0 12 129.228 2

Analogs

Draw Identity 99% 90% 80% 70%

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 1900 1.33 Binding ≤ 10μM
TRPA1-5-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 6), Eukaryotic Eukaryotes 5813 1.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 1900 1.33 Binding ≤ 10μM
TRPA1_RAT Q6RI86 Transient Receptor Potential Cation Channel Subfamily A Member 1, Rat 5813 1.22 Functional ≤ 10μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 1120 1.39 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 3.02 -27.34 1 1 1 14 100.166 2
Mid Mid (pH 6-8) 2.25 2.45 -1.96 0 1 0 12 99.158 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) 2.91 10.09 -16.37 1 8 0 97 449.486 7

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = broadpharm
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'broadpharm' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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