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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: M2 M2

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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) 0.26 -1.89 -50.04 2 5 -1 93 154.101 1 ↓
Mid Mid (pH 6-8) -0.20 1.08 -78.67 2 5 -1 93 154.101 1 ↓

Analogs

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Popular Name: Quinoline-2,8-diol Quinoline-2,8-diol

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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) 0.89 1.56 -45.79 1 3 -1 56 160.152 0 ↓

Analogs

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Popular Name: Indole-2-carboxylic acid Indole-2-carboxylic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 745 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXDA_HUMAN P14920 D-amino-acid Oxidase, Human 745 0.71 Binding ≤ 1μM
OXDA_HUMAN P14920 D-amino-acid Oxidase, Human 745 0.71 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) 1.97 4.99 -46.52 1 3 -1 56 160.152 1 ↓

Analogs

12410372
12410372
39258110
39258110

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Popular Name: 3-HYDROXYCINNAMIC ACID 3-HYDROXYCINNAMIC ACID

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-8-O Mus Musculus (cluster #8 Of 9), Other Other 180 0.79 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50594 Z50594 Mus Musculus 180 0.79 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) 1.41 2.49 -50.04 1 3 -1 60 163.152 2 ↓

Analogs

21803838
21803838

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Popular Name: 1-Methyl-1H-indole-2-carboxylic acid 1-Methyl-1H-indole-2-carboxylic …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-1-V Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral Viruses 8100 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 8100 0.55 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) 2.04 1.01 -48.72 0 3 -1 45 174.179 1 ↓

Analogs

2005305
2005305
13509110
13509110

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Popular Name: LMSR LMSR

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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) -2.42 4.74 -137.95 6 13 -2 208 457.447 9 ↓
Ref Reference (pH 7) -2.42 5.55 -132.1 7 13 -1 210 458.455 9 ↓
Mid Mid (pH 6-8) -2.42 4.87 -141.93 7 13 -1 210 458.455 9 ↓

Analogs

4228235
4228235
4228237
4228237

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Popular Name: Tetrahydrofolic acid Tetrahydrofolic acid

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.00 0.98 -145.01 7 13 -2 217 443.42 9 ↓

Analogs

4228235
4228235
4228237
4228237

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Popular Name: Tetrahydrofolic acid Tetrahydrofolic acid

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.00 0.98 -145.17 7 13 -2 217 443.42 9 ↓

Analogs

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Popular Name: 1,3-Dimethyluric acid 1,3-Dimethyluric acid

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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 -1.46 -36.58 1 7 -1 96 195.158 0 ↓
Ref Reference (pH 7) -0.39 -1.31 -8.94 0 7 0 87 194.15 0 ↓
Mid Mid (pH 6-8) -0.36 0.37 -10.78 2 7 0 93 196.166 0 ↓

Analogs

22061777
22061777
13415989
13415989

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Popular Name: 4-Oxo-isotretinoin 4-Oxo-isotretinoin

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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) 4.47 11.26 -62.61 0 3 -1 57 313.417 5 ↓
Lo Low (pH 4.5-6) 4.47 10.16 -14.64 1 3 0 54 314.425 5 ↓

Analogs

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Popular Name: all-trans-18-Hydroxyretinoic acid all-trans-18-Hydroxyretinoic acid

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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) 4.56 8.49 -53.25 1 3 -1 60 315.433 6 ↓
Lo Low (pH 4.5-6) 4.56 7.41 -9.72 2 3 0 58 316.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Retinoyl b-glucuronide Retinoyl b-glucuronide

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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) 3.97 -3.36 -51.87 3 8 -1 136 475.558 8 ↓

Analogs

4264908
4264908
4264911
4264911
4264913
4264913
4264915
4264915
4293089
4293089

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Popular Name: 3a,7a-dihydroxy-12-oxo-5b-cholan-24-oic acid 3a,7a-dihydroxy-12-oxo-5b-cholan…

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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) 3.15 -2.45 -58.26 2 5 -1 97 405.555 4 ↓

Analogs

6091356
6091356

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Popular Name: 3-(3-Hydroxyphenyl)propionic acid 3-(3-Hydroxyphenyl)propionic acid

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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) 1.38 2.87 -47.31 1 3 -1 60 165.168 3 ↓

Analogs

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Popular Name: 5-(3-hydroxyphenyl)pentanoic acid 5-(3-hydroxyphenyl)pentanoic acid

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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) 2.15 4.44 -47.65 1 3 -1 60 193.222 5 ↓

Analogs

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Popular Name: 5-(3,4-dihydroxyphenyl)pentanoic acid 5-(3,4-dihydroxyphenyl)pentanoic…

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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 3.27 -47.74 2 4 -1 81 209.221 5 ↓
Lo Low (pH 4.5-6) 1.69 1.29 -10.33 3 4 0 78 210.229 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Daidzein 7-O-b-D-glucuronide-4@-O-sulfate Daidzein 7-O-b-D-glucuronide-4@-…

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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) -1.76 -0.57 -101.57 3 13 -2 216 508.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Daidzein 7-O-glucuronide Daidzein 7-O-glucuronide

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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) 0.65 0.32 -50.75 4 10 -1 170 429.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: daidzein 4@-O-sulfate daidzein 4@-O-sulfate

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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) 0.15 1.77 -52.94 1 7 -1 117 333.297 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Hydroxyphenylacetic acid 4-Hydroxyphenylacetic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q3I4V7-1-F Carbonic Anhydrase 2 (cluster #1 Of 4), Fungal Fungi 900 0.77 Binding ≤ 10μM
Q5AJ71-2-F Carbonic Anhydrase (cluster #2 Of 4), Fungal Fungi 1020 0.76 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 900 0.77 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 1020 0.76 Binding ≤ 10μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 900 0.77 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) 0.88 2.07 -47.22 1 3 -1 60 151.141 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Hydroxyphenylacetic acid 3-Hydroxyphenylacetic acid

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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) 0.86 2.07 -48.56 1 3 -1 60 151.141 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-Dihydroxyphenylacetic acid 3,4-Dihydroxyphenylacetic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 5012 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 5011.87234 0.62 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) 0.39 0.9 -47.91 2 4 -1 81 167.14 2 ↓
Hi High (pH 8-9.5) 1.32 4.83 -93.96 9 9 2 152 474.491 5 ↓

Analogs

32149018
32149018

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Popular Name: 3,4-Dihydroxyhydrocinnamic acid 3,4-Dihydroxyhydrocinnamic acid

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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 0.8 -48.42 2 4 -1 81 181.167 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Phenylpropionic acid 3-Phenylpropionic acid

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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) 1.88 5.72 -46.16 0 2 -1 40 149.169 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-Hydroxyphenyl)propionic acid 3-(4-Hydroxyphenyl)propionic acid

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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) 1.40 2.87 -46.42 1 3 -1 60 165.168 3 ↓

Analogs

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Popular Name: 3-(2,4-Dihydroxyphenyl)propanoic acid 3-(2,4-Dihydroxyphenyl)propanoic…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-7-F Tyrosinase (cluster #7 Of 8), Fungal Fungi 1850 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYRO_AGABI O42713 Tyrosinase, Agabi 1850 0.62 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.32 0.08 -48.08 2 4 -1 81 181.167 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K29711913-001-01-8 BRD-K29711913-001-01-8

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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) 1.85 3.14 -47.38 1 4 -1 70 195.194 4 ↓

Analogs

4115594
4115594
4215479
4215479
14684844
14684844
22056400
22056400
4097179
4097179

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Popular Name: O-Desmethyl Quinine O-Desmethyl Quinine

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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) 2.52 -2.74 -43.67 3 4 1 57 311.405 3 ↓
Lo Low (pH 4.5-6) 2.52 -2.64 -93.59 4 4 2 59 312.413 3 ↓

Analogs

4097180
4097180
4115594
4115594
4215479
4215479
14684844
14684844
22056400
22056400

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Popular Name: O-Desmethyl Quinine O-Desmethyl Quinine

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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) 2.52 -2.72 -42.7 3 4 1 57 311.405 3 ↓
Lo Low (pH 4.5-6) 2.52 -2.62 -92.91 4 4 2 59 312.413 3 ↓

Analogs

3881785
3881785
4023974
4023974
4028737
4028737
4028847
4028847
4028848
4028848

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Popular Name: Matrine Matrine

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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) 1.98 7.63 -40.21 1 3 1 25 249.378 0 ↓

Analogs

4074060
4074060
5282945
5282945
5282959
5282959
5282960
5282960
8712
8712

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Popular Name: Sophocarpine Sophocarpine

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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) 1.73 7.44 -45.96 1 3 1 25 247.362 0 ↓

Analogs

32009328
32009328
32009329
32009329
32108978
32108978
32108979
32108979

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Popular Name: Vanillactic acid Vanillactic acid

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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) 0.06 -2.73 -45.84 2 5 -1 89 211.193 4 ↓

Analogs

32009328
32009328
32009329
32009329
32108978
32108978
32108979
32108979

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Popular Name: Vanillactic acid Vanillactic acid

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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) 0.06 -2.73 -45.98 2 5 -1 89 211.193 4 ↓

Analogs

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Popular Name: 3-Epi-18ý-Glycyrrhetic acid 3-Epi-18ý-Glycyrrhetic acid

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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) 5.62 11.72 -60 1 4 -1 77 469.686 1 ↓
Lo Low (pH 4.5-6) 5.62 9.76 -14.05 2 4 0 75 470.694 1 ↓
Lo Low (pH 4.5-6) 5.62 9.8 -14.1 2 4 0 75 470.694 1 ↓

Analogs

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Popular Name: 3alpha-hydroxyglycyrrhetinic acid 3alpha-hydroxyglycyrrhetinic acid

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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) 5.62 11.56 -61.01 1 4 -1 77 469.686 1 ↓
Lo Low (pH 4.5-6) 5.62 9.6 -12.63 2 4 0 75 470.694 1 ↓
Lo Low (pH 4.5-6) 5.62 9.59 -13.15 2 4 0 75 470.694 1 ↓

Analogs

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Popular Name: 18alpha-glycyrrhetinic acid 18alpha-glycyrrhetinic acid

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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) 5.62 11.67 -60.91 1 4 -1 77 469.686 1 ↓
Lo Low (pH 4.5-6) 5.62 9.7 -12.43 2 4 0 75 470.694 1 ↓

Analogs

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Popular Name: 18alpha-glycyrrhetinic acid 18alpha-glycyrrhetinic acid

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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) 5.62 11.21 -64.29 1 4 -1 77 469.686 1 ↓
Lo Low (pH 4.5-6) 5.62 9.26 -15.93 2 4 0 75 470.694 1 ↓

Analogs

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Popular Name: Enoxolone Enoxolone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.34 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 257 0.27 Binding ≤ 10μM
KPCL-1-E Protein Kinase C Eta (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.27 Binding ≤ 10μM
PTN11-2-E Protein-tyrosine Phosphatase 2C (cluster #2 Of 3), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 1300 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 10.58 0.33 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 11.78 0.33 Binding ≤ 1μM
DHI1_RAT P16232 11-beta-hydroxysteroid Dehydrogenase 1, Rat 90 0.29 Binding ≤ 1μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 257 0.27 Binding ≤ 1μM
DHI2_RAT P50233 11-beta-hydroxysteroid Dehydrogenase 2, Rat 360 0.27 Binding ≤ 1μM
KPCL_HUMAN P24723 Protein Kinase C Eta, Human 250 0.27 Binding ≤ 1μM
DHI1_RAT P16232 11-beta-hydroxysteroid Dehydrogenase 1, Rat 90 0.29 Binding ≤ 10μM
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 10.58 0.33 Binding ≤ 10μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 11.78 0.33 Binding ≤ 10μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 257 0.27 Binding ≤ 10μM
DHI2_RAT P50233 11-beta-hydroxysteroid Dehydrogenase 2, Rat 360 0.27 Binding ≤ 10μM
KPCL_HUMAN P24723 Protein Kinase C Eta, Human 250 0.27 Binding ≤ 10μM
PTN11_HUMAN Q06124 Protein-tyrosine Phosphatase 2C, Human 9600 0.21 Binding ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 1300 0.24 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) 5.62 11.48 -62.34 1 4 -1 77 469.686 1 ↓
Ref Reference (pH 7) 5.62 11.49 -61.44 1 4 -1 77 469.686 1 ↓
Lo Low (pH 4.5-6) 5.62 9.52 -14.08 2 4 0 75 470.694 1 ↓

Analogs

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Popular Name: 18alpha-glycyrrhetinic acid 18alpha-glycyrrhetinic acid

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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) 5.62 11.56 -62.42 1 4 -1 77 469.686 1 ↓
Lo Low (pH 4.5-6) 5.62 9.59 -14.46 2 4 0 75 470.694 1 ↓

Analogs

6232716
6232716
6232720
6232720
6232752
6232752
6232755
6232755
13372351
13372351

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Popular Name: 3-Dehydro-18ý-glycyrrhetic acid 3-Dehydro-18ý-glycyrrhetic acid

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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) 5.44 13.99 -63.11 0 4 -1 74 467.67 1 ↓
Lo Low (pH 4.5-6) 5.44 12.04 -17.63 1 4 0 71 468.678 1 ↓
Lo Low (pH 4.5-6) 5.44 12.06 -17.8 1 4 0 71 468.678 1 ↓

Analogs

6232716
6232716
6232720
6232720
6232752
6232752
6232755
6232755
13372351
13372351

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Popular Name: 3-Dehydro-18ý-glycyrrhetic acid 3-Dehydro-18ý-glycyrrhetic acid

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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) 5.44 13.92 -62.28 0 4 -1 74 467.67 1 ↓
Lo Low (pH 4.5-6) 5.44 12.04 -14.33 1 4 0 71 468.678 1 ↓
Lo Low (pH 4.5-6) 5.44 11.84 -13.62 1 4 0 71 468.678 1 ↓

Analogs

13109235
13109235
13109236
13109236

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Popular Name: 2ý,15-dihydroxy-8,11,13-abietatrien-18-oic acid 2ý,15-dihydroxy-8,11,13-abietatr…

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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) 3.16 5.37 -51.49 2 4 -1 81 331.432 2 ↓
Lo Low (pH 4.5-6) 3.16 3.35 -10.8 3 4 0 78 332.44 2 ↓

Analogs

13109235
13109235
13109236
13109236

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Popular Name: 2ý,15-dihydroxy-8,11,13-abietatrien-18-oic acid 2ý,15-dihydroxy-8,11,13-abietatr…

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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) 3.16 5.9 -49.88 2 4 -1 81 331.432 2 ↓
Lo Low (pH 4.5-6) 3.16 3.85 -9.65 3 4 0 78 332.44 2 ↓

Analogs

13302421
13302421
13302422
13302422
39560162
39560162
39560163
39560163
39560164
39560164

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Popular Name: 15-Hydroxydehydroabietic acid 15-Hydroxydehydroabietic acid

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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) 4.31 8.59 -53.78 1 3 -1 60 315.433 2 ↓
Lo Low (pH 4.5-6) 4.31 6.69 -9.26 2 3 0 58 316.441 2 ↓

Analogs

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Popular Name: Ferulic acid 4-sulfate Ferulic acid 4-sulfate

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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) -1.19 -5.83 -99.11 0 7 -2 115 272.234 5 ↓

Analogs

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Popular Name: emodic acid emodic acid

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 1.63 -50.38 3 7 -1 135 299.214 1 ↓
Hi High (pH 8-9.5) 2.47 2.41 -89.09 2 7 -2 138 298.206 1 ↓

Analogs

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Popular Name: 3-(3,4,5-trimethoxyphenyl)propanoic acid 3-(3,4,5-trimethoxyphenyl)propan…

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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) 1.51 5.75 -45.52 0 5 -1 68 239.247 6 ↓

Analogs

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Popular Name: quinol sulfate quinol sulfate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.43 -7.99 -44.83 1 5 -1 86 189.168 2 ↓

Analogs

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Popular Name: phenethylmercapturic acid phenethylmercapturic acid

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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 7.47 -51.52 1 4 -1 69 266.342 7 ↓

Analogs

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Popular Name: phenethylmercapturic acid phenethylmercapturic acid

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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 7.47 -51.79 1 4 -1 69 266.342 7 ↓

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