UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Choline chloride Choline chloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-9-E Acetylcholinesterase (cluster #9 Of 12), Eukaryotic Eukaryotes 3 1.70 Binding ≤ 10μM
SC5A7-1-E High Affinity Choline Transporter 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1600 1.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_TORCA P04058 Acetylcholinesterase, Torca 3.01 1.70 Binding ≤ 1μM
SC5A7_MOUSE Q8BGY9 Choline Transporter, Mouse 680.769359 1.23 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 3.01 1.70 Binding ≤ 10μM
SC5A7_MOUSE Q8BGY9 Choline Transporter, Mouse 680.769359 1.23 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.24 2.42 -27.92 1 2 1 20 104.173 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Estrone Estrone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.43 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 96 0.49 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.45 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.48 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.53 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 0 0.00 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 26 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 109 0.49 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.7 0.64 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 2.1 0.61 Binding ≤ 1μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 109 0.49 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.7 0.64 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1135 0.42 Binding ≤ 10μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 330 0.45 Functional ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 120 0.48 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 120 0.48 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 166 0.47 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.1 0.70 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) 3.24 7.14 -7.63 1 2 0 37 270.372 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Estradiol Estradiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 26 0.53 Binding ≤ 10μM
ERR1-1-E Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
ERR2-1-E Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
GPER-1-E G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
SHBG-1-E Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.51 Binding ≤ 10μM
ERR1-1-E Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Functional ≤ 10μM
ERR2-1-E Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.58 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.51 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.56 Functional ≤ 10μM
GPER-1-E G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.39 ADME/T ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1 0.63 Functional ≤ 10μM
Z80226-1-O MCF7-2A (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 0 0.00 Functional ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 1 0.63 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 19.1 0.54 Binding ≤ 1μM
ESR1_BOVIN P49884 Estrogen Receptor Alpha, Bovin 0.1 0.70 Binding ≤ 1μM
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 2.2 0.61 Binding ≤ 1μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 0.354 0.66 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.70 Binding ≤ 1μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 0.5 0.65 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.1 0.70 Binding ≤ 1μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 0.354 0.66 Binding ≤ 1μM
ERR1_HUMAN P11474 Estrogen-related Receptor Alpha, Human 3.6 0.59 Binding ≤ 1μM
ERR2_HUMAN O95718 Estrogen-related Receptor Beta, Human 3.2 0.59 Binding ≤ 1μM
GPER_HUMAN Q99527 G-protein Coupled Estrogen Receptor 1, Human 5.7 0.58 Binding ≤ 1μM
SHBG_HUMAN P04278 Testis-specific Androgen-binding Protein, Human 50 0.51 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 19.1 0.54 Binding ≤ 10μM
ESR1_BOVIN P49884 Estrogen Receptor Alpha, Bovin 0.1 0.70 Binding ≤ 10μM
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 2.2 0.61 Binding ≤ 10μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 0.354 0.66 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.70 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.1 0.70 Binding ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 0.354 0.66 Binding ≤ 10μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 0.5 0.65 Binding ≤ 10μM
ERR1_HUMAN P11474 Estrogen-related Receptor Alpha, Human 3.6 0.59 Binding ≤ 10μM
ERR2_HUMAN O95718 Estrogen-related Receptor Beta, Human 3.2 0.59 Binding ≤ 10μM
GPER_HUMAN Q99527 G-protein Coupled Estrogen Receptor 1, Human 5.7 0.58 Binding ≤ 10μM
SHBG_HUMAN P04278 Testis-specific Androgen-binding Protein, Human 50 0.51 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.70 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.1 0.70 Functional ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 0.14 0.69 Functional ≤ 10μM
ERR1_HUMAN P11474 Estrogen-related Receptor Alpha, Human 5.9 0.58 Functional ≤ 10μM
ERR2_HUMAN O95718 Estrogen-related Receptor Beta, Human 4.6 0.58 Functional ≤ 10μM
GPER_HUMAN Q99527 G-protein Coupled Estrogen Receptor 1, Human 0.3 0.67 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 0.59 0.65 Functional ≤ 10μM
Z81068 Z81068 Ishikawa (Uterine Carcinoma Cells) 0.1 0.70 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.1 0.70 Functional ≤ 10μM
Z80226 Z80226 MCF7-2A 0.1 0.70 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 0.1 0.70 Functional ≤ 10μM
ADO_RAT Q9Z0U5 Aldehyde Oxidase, Rat 3000 0.39 ADME/T ≤ 10μM
ADO_HUMAN Q06278 Aldehyde Oxidase, Human 80 0.50 ADME/T ≤ 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) 3.43 4.8 -5.19 2 2 0 40 272.388 0 ↓

Analogs

3881360
3881360
3977996
3977996
3977997
3977997
3977998
3977998
4213126
4213126

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Popular Name: Estriol Estriol

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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) 2.51 1.56 -6.31 3 3 0 61 288.387 0 ↓

Analogs

4015531
4015531

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Popular Name: Inosine Inosine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80583 Z80583 Vero (Kidney Cells) 0.23 0.71 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) -1.82 -4.43 -23.87 4 9 0 133 268.229 2 ↓
Hi High (pH 8-9.5) -1.36 -6.52 -59.54 3 9 -1 137 267.221 2 ↓

Analogs

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Popular Name: N-ACETYL-D-GLUCOSAMINE N-ACETYL-D-GLUCOSAMINE

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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 -9.7 -12.42 5 7 0 119 221.209 2 ↓
Ref Reference (pH 7) -2.56 -13.08 -11.05 5 7 0 123 221.209 2 ↓

Analogs

1042045
1042045

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Popular Name: N-Acetyl-D-glucosamine N-Acetyl-D-glucosamine

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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 -9.06 -16.14 5 7 0 119 221.209 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Thiamine Thiamine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.45 2.52 -31.62 3 5 1 76 265.362 4 ↓
Lo Low (pH 4.5-6) -3.45 2.98 -89.37 4 5 2 77 266.37 4 ↓

Analogs

3650334
3650334
11565587
11565587
1532585
1532585

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Popular Name: Riboflavin Riboflavin

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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) -0.76 -5.52 -24.21 5 10 0 162 376.369 5 ↓

Analogs

4556538
4556538
4556539
4556539
4556540
4556540
4556541
4556541
5224785
5224785

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Popular Name: Sucrose Sucrose

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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) -3.75 -15.29 -14.88 8 11 0 189 342.297 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Xanthine Xanthine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GUAD-1-E Guanine Deaminase (cluster #1 Of 1), Eukaryotic Eukaryotes 1960 0.73 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GUAD_HUMAN Q9Y2T3 Guanine Deaminase, Human 1960 0.73 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) -1.09 -0.63 -11.05 3 6 0 94 152.113 0 ↓
Mid Mid (pH 6-8) -0.63 -2.01 -33.4 2 6 -1 97 151.105 0 ↓

Analogs

8637880
8637880
12484934
12484934
12496764
12496764
12496767
12496767
12496774
12496774

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Popular Name: Retinol Retinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LACB-1-E Beta-lactoglobulin (cluster #1 Of 1), Eukaryotic Eukaryotes 36 0.50 Binding ≤ 10μM
RET1-1-E Cellular Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET2-1-E Cellular Retinol-binding Protein II (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET3-1-E Interstitial Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET4-1-E Plasma Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET5-1-E Cellular Retinol-binding Protein III (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
RET7-1-E Cellular Retinol-binding Protein IV (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LACB_BOVIN P02754 Beta-lactoglobulin, Bovin 36 0.50 Binding ≤ 1μM
RET1_HUMAN P09455 Cellular Retinol-binding Protein, Human 70 0.48 Binding ≤ 1μM
RET2_HUMAN P50120 Cellular Retinol-binding Protein II, Human 70 0.48 Binding ≤ 1μM
RET5_HUMAN P82980 Cellular Retinol-binding Protein III, Human 70 0.48 Binding ≤ 1μM
RET7_HUMAN Q96R05 Cellular Retinol-binding Protein IV, Human 70 0.48 Binding ≤ 1μM
RET3_HUMAN P10745 Interstitial Retinol-binding Protein, Human 70 0.48 Binding ≤ 1μM
RET4_HUMAN P02753 Plasma Retinol-binding Protein, Human 70 0.48 Binding ≤ 1μM
LACB_BOVIN P02754 Beta-lactoglobulin, Bovin 36 0.50 Binding ≤ 10μM
RET1_HUMAN P09455 Cellular Retinol-binding Protein, Human 70 0.48 Binding ≤ 10μM
RET2_HUMAN P50120 Cellular Retinol-binding Protein II, Human 70 0.48 Binding ≤ 10μM
RET5_HUMAN P82980 Cellular Retinol-binding Protein III, Human 70 0.48 Binding ≤ 10μM
RET7_HUMAN Q96R05 Cellular Retinol-binding Protein IV, Human 70 0.48 Binding ≤ 10μM
RET3_HUMAN P10745 Interstitial Retinol-binding Protein, Human 70 0.48 Binding ≤ 10μM
RET4_HUMAN P02753 Plasma Retinol-binding Protein, Human 70 0.48 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) 5.92 9.9 -4.1 1 1 0 20 286.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Epietiocholanolone Epietiocholanolone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2620 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 2620 0.37 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) 3.43 -0.33 -5.82 1 2 0 37 290.447 0 ↓

Analogs

3978744
3978744
4095490
4095490
4095711
4095711
4095713
4095713
4095714
4095714

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Popular Name: Lactulose Lactulose

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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 -16.61 -16.57 8 11 0 190 342.297 5 ↓

Analogs

1532563
1532563
1704723
1704723
1745010
1745010

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Popular Name: beta-Sitosterol beta-Sitosterol

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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) 8.62 13.65 -1.48 1 1 0 20 414.718 6 ↓

Analogs

3947571
3947571

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Popular Name: Cholecalciferol Cholecalciferol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-1-E Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 890 0.30 Binding ≤ 1μM
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 890 0.30 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) 7.68 13.53 -2.24 1 1 0 20 384.648 6 ↓

Analogs

3947571
3947571

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Popular Name: cholecalciferol cholecalciferol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-1-E Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 890 0.30 Binding ≤ 1μM
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 890 0.30 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) 7.68 13.59 -2.14 1 1 0 20 384.648 6 ↓

Analogs

4245638
4245638
4492862
4492862
4492863
4492863
4492865
4492865
4492866
4492866

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Popular Name: Ergocalciferol Ergocalciferol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-1-O Hepatitis C Virus (cluster #1 Of 5), Other Other 3800 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 3800 0.26 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) 7.42 14.04 -2.32 1 1 0 20 396.659 5 ↓

Analogs

1532563
1532563
1704723
1704723
1745010
1745010

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Popular Name: Stigmasterol Stigmasterol

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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) 7.87 13.71 -1.46 1 1 0 20 412.702 5 ↓

Analogs

1718319
1718319

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Popular Name: N-Methylnicotinium N-Methylnicotinium

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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 5.88 -27.75 0 2 1 7 177.271 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Nicotine imine Nicotine imine

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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) -3.05 5.69 -35.01 0 2 1 16 161.228 1 ↓
Lo Low (pH 4.5-6) -3.05 5.98 -87.61 1 2 2 17 162.236 1 ↓

Analogs

6418213
6418213
32166474
32166474
32166475
32166475
1217
1217

Draw Identity 99% 90% 80% 70%

Popular Name: Cotinine Cotinine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 620 0.67 Binding ≤ 10μM
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 620 0.67 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 620 0.67 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 620 0.67 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 620 0.67 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 620 0.67 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 620 0.67 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 620 0.67 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 620 0.67 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) 0.41 4.31 -11.15 0 3 0 33 176.219 1 ↓
Lo Low (pH 4.5-6) 0.41 4.83 -43.66 1 3 1 34 177.227 1 ↓

Analogs

402766
402766
6418212
6418212
6418213
6418213

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Popular Name: (S)-(-)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone (S)-(-)-1-Methyl-5-(3-pyridyl)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 620 0.67 Binding ≤ 10μM
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 620 0.67 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 620 0.67 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 620 0.67 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 620 0.67 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 620 0.67 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 620 0.67 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 620 0.67 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 620 0.67 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) 0.41 4.17 -10.68 0 3 0 33 176.219 1 ↓
Lo Low (pH 4.5-6) 0.41 4.68 -43.97 1 3 1 34 177.227 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Coumarin Coumarin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 3100 0.70 Binding ≤ 10μM
CAH12-4-E Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic Eukaryotes 8900 0.64 Binding ≤ 10μM
CAH13-6-E Carbonic Anhydrase XIII (cluster #6 Of 7), Eukaryotic Eukaryotes 9200 0.64 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 48 0.93 Binding ≤ 10μM
CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 9200 0.64 Binding ≤ 10μM
CAH3-6-E Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic Eukaryotes 5600 0.67 Binding ≤ 10μM
CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 6800 0.66 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 9400 0.64 Binding ≤ 10μM
CAH5B-6-E Carbonic Anhydrase VB (cluster #6 Of 9), Eukaryotic Eukaryotes 5200 0.67 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 2000 0.73 Binding ≤ 10μM
CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 3300 0.70 Binding ≤ 10μM
CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 9100 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 48 0.93 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 3100 0.70 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 9200 0.64 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 5600 0.67 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 6800 0.66 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 9100 0.64 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 9400 0.64 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 5200 0.67 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 2000 0.73 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 3300 0.70 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 8900 0.64 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 9200 0.64 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 48 0.93 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) 2.01 5.99 -11.08 0 2 0 30 146.145 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ACETYL-5-HYDROXYTRYPTAMINE N-ACETYL-5-HYDROXYTRYPTAMINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 1640 0.51 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 1640 0.51 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 1640 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 1640 0.51 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 1640 0.51 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 1640 0.51 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) 0.91 1.46 -14.44 3 4 0 65 218.256 3 ↓

Analogs

3830982
3830982

Draw Identity 99% 90% 80% 70%

Popular Name: Dextrin Dextrin

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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) -5.25 -23.42 -16 11 16 0 269 504.438 7 ↓

Analogs

3830982
3830982

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Popular Name: Maltotriose Maltotriose

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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) -5.25 -23.55 -15.09 11 16 0 269 504.438 7 ↓

Analogs

2379161
2379161

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Popular Name: 5-(Pyridin-3-yl)pyrrolidin-2-one 5-(Pyridin-3-yl)pyrrolidin-2-one

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 -1.82 -10.74 1 3 0 41 162.192 1 ↓
Lo Low (pH 4.5-6) 0.17 -1.71 -39.86 2 3 1 43 163.2 1 ↓

Analogs

3869576
3869576

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Popular Name: 5-(Pyridin-3-yl)pyrrolidin-2-one 5-(Pyridin-3-yl)pyrrolidin-2-one

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 -1.82 -10.73 1 3 0 41 162.192 1 ↓
Lo Low (pH 4.5-6) 0.17 -1.71 -39.86 2 3 1 43 163.2 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Isoamyl nitrite Isoamyl nitrite

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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) 1.75 4.03 -3.28 0 3 0 39 117.148 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Hydroxycotinine Hydroxycotinine

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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) -0.50 1.06 -11.82 1 4 0 53 192.218 1 ↓
Lo Low (pH 4.5-6) -0.50 -2.49 -40.85 2 4 1 54 193.226 1 ↓
Lo Low (pH 4.5-6) -0.50 1.6 -42.29 2 4 1 55 193.226 1 ↓

Analogs

4095860
4095860
4095861
4095861
4095862
4095862
4284471
4284471

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Popular Name: Gamma-Tocopherol Gamma-Tocopherol

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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) 9.67 2.65 -4.43 1 2 0 29 416.69 12 ↓

Analogs

4095861
4095861
4095862
4095862
4284471
4284471
4095859
4095859

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Popular Name: gamma-tocopherol gamma-tocopherol

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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) 8.98 15.34 -6.6 1 2 0 29 416.69 12 ↓

Analogs

4095862
4095862
4284471
4284471
4095859
4095859
4095860
4095860

Draw Identity 99% 90% 80% 70%

Popular Name: Gamma-Tocopherol Gamma-Tocopherol

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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) 9.67 2.65 -4.43 1 2 0 29 416.69 12 ↓

Analogs

4284471
4284471
4095859
4095859
4095860
4095860

Draw Identity 99% 90% 80% 70%

Popular Name: gamma-tocopherol gamma-tocopherol

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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) 9.67 2.62 -4.4 1 2 0 29 416.69 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Imidazole Imidazole

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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) -0.07 2.14 -6.64 1 2 0 29 68.079 0 ↓
Mid Mid (pH 6-8) -0.07 2.68 -31.31 2 2 1 30 69.087 0 ↓
Mid Mid (pH 6-8) -0.07 3.75 -4.16 2 2 0 30 69.087 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Caffeine Caffeine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9400 0.50 Binding ≤ 10μM
KCNH2-3-E HERG (cluster #3 Of 5), Eukaryotic Eukaryotes 4898 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 9400 0.50 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 4897.78819 0.53 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) 0.06 4.9 -11.47 0 6 0 62 194.194 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acetaminophen Acetaminophen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 10μM
CAH12-4-E Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic Eukaryotes 4100 0.69 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 9230 0.64 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 6200 0.66 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 7100 0.66 Binding ≤ 10μM
CAH7-4-E Carbonic Anhydrase VII (cluster #4 Of 8), Eukaryotic Eukaryotes 9100 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 9230 0.64 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 10000 0.64 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 6200 0.66 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 7100 0.66 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 9100 0.64 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4100 0.69 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) 0.68 0.54 -10.06 2 3 0 49 151.165 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Paraxanthine Paraxanthine

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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) 0.00 3.18 -11.02 1 6 0 73 180.167 0 ↓

Analogs

5688529
5688529
5688577
5688577
5782381
5782381

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Popular Name: Thymol Thymol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-1-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #1 Of 6), Eukaryotic Eukaryotes 6000 0.66 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 6000 0.66 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) 3.34 4.34 -3.43 1 1 0 20 150.221 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(+)-1,2-Propanediol (S)-(+)-1,2-Propanediol

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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) -0.59 -3.42 -5.18 2 2 0 40 76.095 1 ↓

Analogs

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Popular Name: (R)-(-)-1,2-Propanediol (R)-(-)-1,2-Propanediol

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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) -0.59 -3.42 -5.18 2 2 0 40 76.095 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Methylxanthine 3-Methylxanthine

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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) -1.02 1.1 -11.24 2 6 0 84 166.14 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Theophylline Theophylline

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 9800 0.54 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9400 0.54 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.54 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 14 0.85 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.57 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.57 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 9000 0.54 Binding ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 6520 0.56 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.6 0.99 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 150 0.73 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 150 0.73 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.6 0.99 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 150 0.73 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 150 0.73 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 14 0.85 Binding ≤ 1μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 940 0.65 Binding ≤ 1μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 940 0.65 Binding ≤ 1μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 940 0.65 Binding ≤ 1μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 940 0.65 Binding ≤ 1μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 940 0.65 Binding ≤ 1μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 940 0.65 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 150 0.73 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 150 0.73 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.6 0.99 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 2430 0.60 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1310 0.63 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.6 0.99 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1310 0.63 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 2700 0.60 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 14 0.85 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 150 0.73 Binding ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 940 0.65 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 940 0.65 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 940 0.65 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 940 0.65 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 940 0.65 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 940 0.65 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 150 0.73 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 4800 0.57 Functional ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 4800 0.57 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 9070 0.54 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 10000 0.54 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) 0.00 3.24 -11.33 1 6 0 73 180.167 0 ↓

Analogs

5765114
5765114
5765115
5765115
5921400
5921400
9213625
9213625
1529439
1529439

Draw Identity 99% 90% 80% 70%

Popular Name: Vitamin E Vitamin E

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102178-2-O Liver Microsomes (cluster #2 Of 2), Other Other 900 0.27 Functional ≤ 10μM
Z102317-1-O Brain (cluster #1 Of 2), Other Other 4680 0.24 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 10000 0.23 Functional ≤ 10μM
Z50588-2-O Canis Familiaris (cluster #2 Of 7), Other Other 1500 0.26 Functional ≤ 10μM
Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 8), Other Other 1500 0.26 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 4680 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z102317 Z102317 Brain 4680 0.24 Functional ≤ 10μM
Z50588 Z50588 Canis Familiaris 1500 0.26 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 10000 0.23 Functional ≤ 10μM
Z102178 Z102178 Liver Microsomes 900 0.27 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 1500 0.26 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 4680 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) 9.04 15.89 -4.63 1 2 0 29 430.717 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Clotrimazole Clotrimazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 6 0.46 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.40 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.39 Binding ≤ 10μM
KCNA3-1-E Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3020 0.31 Binding ≤ 10μM
KCNN4-1-E Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.40 Binding ≤ 10μM
MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6700 0.29 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.30 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.41 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 103 0.39 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 4790 0.30 Binding ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 6540 0.29 Functional ≤ 10μM
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 60 0.40 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 250 0.37 Functional ≤ 10μM
Z80682-8-O A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other Other 5100 0.30 Functional ≤ 10μM
Z80951-2-O NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other Other 630 0.35 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 3000 0.31 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q96W81_ASPFM Q96W81 14-alpha Sterol Demethylase, Aspfm 103 0.39 Binding ≤ 1μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 24 0.43 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 81.5 0.40 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1.8 0.49 Binding ≤ 1μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 130 0.39 Binding ≤ 1μM
KCNN4_HUMAN O15554 Intermediate Conductance Calcium-activated Potassium Channel Protein 4, Human 360 0.36 Binding ≤ 1μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.38 Binding ≤ 1μM
MDHM_PIG P00346 Malate Dehydrogenase Mitochondrial, Pig 2 0.49 Binding ≤ 1μM
Q96W81_ASPFM Q96W81 14-alpha Sterol Demethylase, Aspfm 103 0.39 Binding ≤ 10μM
Q4WNT5_ASPFU Q4WNT5 14-alpha Sterol Demethylase Cyp51A, Aspfu 4790 0.30 Binding ≤ 10μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 24 0.43 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 81.5 0.40 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1.8 0.49 Binding ≤ 10μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 130 0.39 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 3019.95172 0.31 Binding ≤ 10μM
KCNN4_HUMAN O15554 Intermediate Conductance Calcium-activated Potassium Channel Protein 4, Human 360 0.36 Binding ≤ 10μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.38 Binding ≤ 10μM
MDHM_PIG P00346 Malate Dehydrogenase Mitochondrial, Pig 2 0.49 Binding ≤ 10μM
KCNA3_HUMAN P22001 Voltage-gated Potassium Channel Subunit Kv1.3, Human 6000 0.29 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5100 0.30 Functional ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 6540 0.29 Functional ≤ 10μM
Z80951 Z80951 NIH3T3 (Fibroblasts) 630 0.35 Functional ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 1300 0.33 Functional ≤ 10μM
MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 3500 0.31 Functional ≤ 10μM
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 4800 0.30 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 250 0.37 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 250 0.37 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 20 0.43 ADME/T ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 3000 0.31 ADME/T ≤ 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) 5.47 13.43 -5.78 0 2 0 18 344.845 4 ↓
Mid Mid (pH 6-8) 5.47 13.99 -28.18 1 2 1 19 345.853 4 ↓

Analogs

3977992
3977992
3977993
3977993
3977994
3977994
5275870
5275870
11592748
11592748

Draw Identity 99% 90% 80% 70%

Popular Name: Ethinyl Estradiol Ethinyl Estradiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 570 0.40 ADME/T ≤ 10μM
CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.38 ADME/T ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 3000 0.35 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 2 0.55 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 17.7827941 0.49 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 2 0.55 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 17.7827941 0.49 Binding ≤ 10μM
ADO_HUMAN Q06278 Aldehyde Oxidase, Human 570 0.40 ADME/T ≤ 10μM
CP2B6_HUMAN P20813 Cytochrome P450 2B6, Human 800 0.39 ADME/T ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 3000 0.35 ADME/T ≤ 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) 3.66 5.85 -5.9 2 2 0 40 296.41 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Hydrochlorothiazide Hydrochlorothiazide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 328 0.53 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 290 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 328 0.53 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 290 0.54 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 328 0.53 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 290 0.54 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) -0.06 -5.31 -19.65 4 7 0 118 297.745 1 ↓

Analogs

2944385
2944385
3651055
3651055

Draw Identity 99% 90% 80% 70%

Popular Name: Medroxyprogesterone Medroxyprogesterone

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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 7.96 -9.5 1 3 0 54 344.495 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Triamterene Triamterene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTR1-1-E Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 8822 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTR1_LEIMA Q01782 Pteridine Reductase 1, Leima 3400 0.40 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1000 0.44 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) 0.82 2.67 -11.38 6 7 0 130 253.269 1 ↓
Mid Mid (pH 6-8) 0.82 3.17 -25.15 7 7 1 131 254.277 1 ↓

Parameters Provided:

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

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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 'hmdbdrug' 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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