UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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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) -3.25 -10.91 -18.36 6 7 0 130 181.144 4
Hi High (pH 8-9.5) -3.25 -10.34 -56.17 5 7 -1 133 180.136 4

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) -1.69 4.02 -105.88 2 7 -2 130 279.248 7
Lo Low (pH 4.5-6) -1.69 2.04 -53.42 3 7 -1 127 280.256 7

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) -3.65 -0.3 -107.08 2 7 -2 130 203.15 6
Lo Low (pH 4.5-6) -3.65 -2.27 -54.62 3 7 -1 127 204.158 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) -3.65 -0.31 -107.15 2 7 -2 130 203.15 6
Lo Low (pH 4.5-6) -3.65 -2.29 -55.13 3 7 -1 127 204.158 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) -3.50 3.88 -177.18 1 8 -3 149 230.152 7
Lo Low (pH 4.5-6) -3.50 1.96 -105.26 2 8 -2 147 231.16 7
Lo Low (pH 4.5-6) -3.50 -0.01 -51.46 3 8 -1 144 232.168 7

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) -2.79 0.05 -109.82 3 8 -2 152 230.176 7
Lo Low (pH 4.5-6) -2.79 -1.93 -55.13 4 8 -1 150 231.184 7

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) -2.79 0.1 -109.59 3 8 -2 152 230.176 7
Lo Low (pH 4.5-6) -2.79 -1.87 -54.61 4 8 -1 150 231.184 7

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
Mid Mid (pH 6-8) -2.71 2.08 -61.33 2 6 -1 98 182.159 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) -3.34 0.95 -67.89 6 7 0 133 202.214 7

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) -3.34 1 -67.36 6 7 0 133 202.214 7

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) -2.17 1.87 -45.42 3 4 0 78 116.12 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) -2.21 0.16 -65.58 3 6 0 103 197.194 4
Mid Mid (pH 6-8) -2.73 2.82 -62.13 2 6 -1 98 196.186 4
Lo Low (pH 4.5-6) -2.21 1.7 -82.21 4 6 1 104 198.202 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) -3.09 -1.36 -67 5 6 0 117 218.253 5
Hi High (pH 8-9.5) -3.09 -1.07 -58.71 4 6 -1 115 217.245 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) -2.58 1.83 -66.97 6 8 0 146 318.333 7
Mid Mid (pH 6-8) -2.58 2.07 -66.09 6 8 0 145 318.333 7
Mid Mid (pH 6-8) -2.58 1.55 -62.66 5 8 -1 144 317.325 7

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) -4.43 -3.46 -63.86 6 8 0 146 242.235 6
Hi High (pH 8-9.5) -4.43 -2.76 -58.98 5 8 -1 144 241.227 6
Hi High (pH 8-9.5) -4.43 -2.6 -50.5 5 8 -1 144 241.227 6

Analogs

44625375
44625375
44625378
44625378
44625381
44625381

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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 3.54 -68.07 4 5 0 97 230.308 6
Hi High (pH 8-9.5) -1.20 3.05 -49.96 3 5 -1 95 229.3 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) -2.80 2.6 -101.26 4 7 -1 137 245.255 7
Hi High (pH 8-9.5) -2.80 2.28 -113.07 3 7 -2 135 244.247 7
Lo Low (pH 4.5-6) -2.80 0.62 -58.92 5 7 0 134 246.263 7

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) -2.80 2.88 -100.96 4 7 -1 137 245.255 7
Hi High (pH 8-9.5) -2.80 2.61 -107.79 3 7 -2 135 244.247 7
Lo Low (pH 4.5-6) -2.80 0.89 -59.39 5 7 0 134 246.263 7

Analogs

13219479
13219479

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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) -3.88 2.66 -101.42 7 9 1 155 293.307 7
Hi High (pH 8-9.5) -3.88 1.89 -63 5 9 -1 153 291.291 7
Mid Mid (pH 6-8) -3.88 2.18 -62.13 6 9 0 154 292.299 7

Analogs

38200491
38200491

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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) -3.88 2.76 -101.6 7 9 1 155 293.307 7
Hi High (pH 8-9.5) -3.88 2.36 -55.69 5 9 -1 153 291.291 7
Hi High (pH 8-9.5) -3.88 1.93 -52.41 5 9 -1 153 291.291 7

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) -2.28 3.6 -56.53 5 7 0 126 268.317 7
Hi High (pH 8-9.5) -2.28 2.65 -56.29 4 7 -1 124 267.309 7
Mid Mid (pH 6-8) -2.28 3.52 -115.12 6 7 1 127 269.325 7

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) -4.35 -1.38 -99.25 5 8 -1 157 247.227 7
Hi High (pH 8-9.5) -4.35 -1.77 -107.64 4 8 -2 156 246.219 7

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) -4.35 -1.38 -83.56 5 8 -1 157 247.227 7
Hi High (pH 8-9.5) -4.35 -1.73 -96.27 4 8 -2 156 246.219 7

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) -4.35 -1.44 -98.51 5 8 -1 157 247.227 7
Hi High (pH 8-9.5) -4.35 -1.68 -107.97 4 8 -2 156 246.219 7

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) -2.53 3.2 -103.87 4 7 -1 137 259.282 8
Hi High (pH 8-9.5) -2.53 2.9 -113.36 3 7 -2 135 258.274 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) -2.53 3.2 -85.85 4 7 -1 137 259.282 8
Hi High (pH 8-9.5) -2.53 2.87 -102.38 3 7 -2 135 258.274 8

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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) -2.53 2.97 -104.75 4 7 -1 137 259.282 8
Hi High (pH 8-9.5) -2.53 2.64 -113.93 3 7 -2 135 258.274 8

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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) -4.53 -2.01 -70.5 5 8 -1 157 233.2 6
Mid Mid (pH 6-8) -4.53 -2.33 -104.44 4 8 -2 156 232.192 6

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.53 -1.4 -76.52 5 8 -1 157 233.2 6
Mid Mid (pH 6-8) -4.53 -1.73 -105.6 4 8 -2 156 232.192 6

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.80 2.45 -72.99 4 7 -1 137 245.255 7
Mid Mid (pH 6-8) -2.80 2.15 -105.39 3 7 -2 135 244.247 7
Lo Low (pH 4.5-6) -2.80 0.44 -60.3 5 7 0 134 246.263 7

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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 2.45 -66.07 4 7 -1 137 245.255 7
Mid Mid (pH 6-8) -2.80 2.14 -100.62 3 7 -2 135 244.247 7
Lo Low (pH 4.5-6) -2.80 0.44 -60.14 5 7 0 134 246.263 7

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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 2.27 -71.95 4 7 -1 137 245.255 7
Mid Mid (pH 6-8) -2.80 1.9 -102.69 3 7 -2 135 244.247 7
Lo Low (pH 4.5-6) -2.80 0.28 -58.99 5 7 0 134 246.263 7

Analogs

34349841
34349841

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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) -4.33 -0.13 -84.46 5 9 -1 166 269.237 7
Hi High (pH 8-9.5) -4.33 1.41 -103.59 4 9 -2 164 268.229 7
Hi High (pH 8-9.5) -4.33 1.37 -113.69 4 9 -2 164 268.229 7

Analogs

13545026
13545026

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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) -4.33 1.79 -66.1 5 9 -1 166 269.237 7
Hi High (pH 8-9.5) -4.33 1.42 -104.36 4 9 -2 164 268.229 7
Hi High (pH 8-9.5) -4.33 1.35 -108.31 4 9 -2 164 268.229 7

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) -2.38 -1.39 -227.43 1 7 -3 133 183.032 4
Mid Mid (pH 6-8) -2.38 -2.53 -113.57 2 7 -2 130 184.04 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) -2.38 -1.38 -227.49 1 7 -3 133 183.032 4
Mid Mid (pH 6-8) -2.38 -2.53 -114.1 2 7 -2 130 184.04 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PEPD-1-E Xaa-Pro Dipeptidase (cluster #1 Of 2), Eukaryotic Eukaryotes 9 1.13 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PEPD_HUMAN P12955 Xaa-Pro Dipeptidase, Human 300 0.91 Binding ≤ 1μM
PEPD_HUMAN P12955 Xaa-Pro Dipeptidase, Human 300 0.91 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) -0.80 1.7 -214.18 0 6 -3 113 165.017 3
Mid Mid (pH 6-8) -0.80 0.53 -102.67 1 6 -2 110 166.025 3

Analogs

1532655
1532655

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGLN1-2-E Egl Nine Homolog 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 900 0.85 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGLN1_HUMAN Q9GZT9 Egl Nine Homolog 1, Human 1000 0.84 Binding ≤ 1μM
EGLN1_HUMAN Q9GZT9 Egl Nine Homolog 1, Human 1000 0.84 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) -1.48 4.22 -95.01 0 5 -2 97 144.082 4

Analogs

2579857
2579857

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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) 0.77 0.99 -119.22 0 5 -2 97 220.18 5

Analogs

1558385
1558385

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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 2.58 -112.43 0 4 -2 80 140.094 3
Lo Low (pH 4.5-6) -0.16 1.48 -55.15 1 4 -1 77 141.102 3

Analogs

13509058
13509058
13509337
13509337
1558385
1558385

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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 2.31 -98.66 0 4 -2 80 140.094 3

Analogs

4654603
4654603
13525413
13525413
3860287
3860287

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.13 1.99 -100.65 0 4 -2 80 128.083 2

Analogs

4501410
4501410

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.13 2.55 -127.37 0 4 -2 80 128.083 2

Analogs

164392
164392

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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) 0.37 3.51 -45.3 1 3 -1 60 151.141 2

Analogs

36
36

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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) 0.37 3.53 -45.2 1 3 -1 60 151.141 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) -3.04 -2.25 -55.9 3 5 -1 107 146.122 3

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) -3.04 -2.29 -54.31 3 5 -1 107 146.122 3

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) -3.04 -2.29 -54.28 3 5 -1 107 146.122 3

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) -3.04 -2.27 -58.17 3 5 -1 107 146.122 3

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = efien
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 'efien' 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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