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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: 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_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
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 0.5 0.65 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_MOUSE O08537 Estrogen Receptor Beta, Mouse 0.5 0.65 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
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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

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

1718319
1718319

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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: 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: 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

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

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

3977992
3977992
3977993
3977993
3977994
3977994
5275870
5275870
11592748
11592748

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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

34477987
34477987

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Popular Name: 5-Hydroxypyrazinamide 5-Hydroxypyrazinamide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.26 -4.11 -9.5 3 5 0 88 139.114 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Methylxanthine 7-Methylxanthine

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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 5550 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GUAD_HUMAN Q9Y2T3 Guanine Deaminase, Human 5550 0.61 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) -1.02 1.03 -10.98 2 6 0 84 166.14 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Theobromine Theobromine

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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) -0.95 2.75 -11.27 1 6 0 73 180.167 0 ↓

Analogs

3881974
3881974
3881975
3881975
3881976
3881976
3881977
3881977
4015070
4015070

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Popular Name: STANOLONE STANOLONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3200 0.37 Binding ≤ 10μM
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 220 0.44 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.38 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 440 0.42 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.57 Functional ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4490 0.36 Functional ≤ 10μM
SHBG-1-E Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 0.1 0.67 Binding ≤ 1μM
ANDR_RAT P15207 Androgen Receptor, Rat 0.27 0.64 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 220 0.44 Binding ≤ 1μM
PRGR_RABIT P06186 Progesterone Receptor, Rabit 440 0.42 Binding ≤ 1μM
ANDR_RAT P15207 Androgen Receptor, Rat 0.27 0.64 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 0.1 0.67 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1550 0.39 Binding ≤ 10μM
MCR_RAT P22199 Mineralocorticoid Receptor, Rat 2100 0.38 Binding ≤ 10μM
PRGR_RABIT P06186 Progesterone Receptor, Rabit 440 0.42 Binding ≤ 10μM
ANDR_RAT P15207 Androgen Receptor, Rat 2.2 0.58 Functional ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 0.1 0.67 Functional ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 4490 0.36 Functional ≤ 10μM
SHBG_RAT P08689 Testis-specific Androgen-binding Protein, Rat 23 0.51 Functional ≤ 10μM
SHBG_HUMAN P04278 Testis-specific Androgen-binding Protein, Human 3.8 0.56 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 6.99 -5.86 1 2 0 37 290.447 0 ↓

Analogs

3651042
3651042

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Popular Name: 5-Hydroxyindoleacetaldehyde 5-Hydroxyindoleacetaldehyde

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 -1.28 -8.63 2 3 0 53 175.187 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-HYDROXYMELATONIN 6-HYDROXYMELATONIN

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.73 1.48 -15.89 3 5 0 74 248.282 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Dimethyl sulfone Dimethyl sulfone

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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) -0.29 -1.22 -12.1 0 2 0 34 94.135 0 ↓

Analogs

4098238
4098238
39091
39091

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Popular Name: eriodictyol eriodictyol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1284 0.39 Binding ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 6000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 1284 0.39 Binding ≤ 10μM
Z81137 Z81137 L929 (Fibroblast Cells) 4000 0.36 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) 1.63 -1.2 -12.56 4 6 0 107 288.255 1 ↓
Hi High (pH 8-9.5) 1.63 -0.21 -53.53 3 6 -1 110 287.247 1 ↓

Analogs

26516460
26516460
34939306
34939306
34939334
34939334

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Popular Name: Edaravone Edaravone

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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) 1.33 4.95 -14.59 1 3 0 38 174.203 1 ↓
Ref Reference (pH 7) 1.78 5.2 -11.06 0 3 0 33 174.203 1 ↓
Mid Mid (pH 6-8) 1.79 3.03 -7.71 1 3 0 38 174.203 1 ↓

Analogs

16890027
16890027
16893249
16893249
17014133
17014133
22061249
22061249
5275857
5275857

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Popular Name: 6Beta-hydroxytestosterone 6Beta-hydroxytestosterone

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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) 2.33 -2.71 -6.96 2 3 0 57 304.43 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Methylxanthine 1-Methylxanthine

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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 9000 0.59 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1900 0.67 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.67 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6600 0.60 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6600 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 9000 0.59 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1900 0.67 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1900 0.67 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 6600 0.60 Functional ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 6600 0.60 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) -0.07 1.51 -11 2 6 0 84 166.14 0 ↓
Mid Mid (pH 6-8) -0.56 0.16 -34.56 1 6 -1 87 165.132 0 ↓

Analogs

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Popular Name: NNK NNK

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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 3.76 -13.22 0 5 0 63 207.233 6 ↓

Analogs

34977610
34977610

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Popular Name: 1,5-Dimethyl-4-(methylamino)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one hydrochloride 1,5-Dimethyl-4-(methylamino)-2-p…

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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) 1.18 4.52 -15.59 1 4 0 39 217.272 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Hydroxymethylantipyrine 3-Hydroxymethylantipyrine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.75 -1.28 -20.07 1 4 0 47 204.229 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Hydroxycyclophosphamide 4-Hydroxycyclophosphamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81264-2-O V79 (Lung Fibroblasts) (cluster #2 Of 2), Other Other 3300 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81264 Z81264 V79 (Lung Fibroblasts) 3300 0.51 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) 0.10 -6.05 -10.02 2 5 0 61 277.088 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Dechloroethylifosfamide 3-Dechloroethylifosfamide

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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 0.64 -11.72 2 4 0 50 198.59 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloroacetaldehyde chloroacetaldehyde

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.74 1.13 -4.53 0 1 0 17 78.498 1 ↓

Analogs

22061258
22061258
22061261
22061261
22061252
22061252

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Popular Name: 5'-HydroxyThalidomide 5'-HydroxyThalidomide

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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) -0.57 0.4 -16.09 2 7 0 105 274.232 1 ↓

Analogs

22061252
22061252
22061255
22061255
22061258
22061258

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Popular Name: 5'-HydroxyThalidomide 5'-HydroxyThalidomide

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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) -0.57 0.19 -13.28 2 7 0 105 274.232 1 ↓

Analogs

22061255
22061255
22061258
22061258
22061261
22061261

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Popular Name: 5'-HydroxyThalidomide 5'-HydroxyThalidomide

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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) -0.57 0.21 -13.32 2 7 0 105 274.232 1 ↓

Analogs

22061261
22061261
22061252
22061252
22061255
22061255

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Popular Name: 5'-HydroxyThalidomide 5'-HydroxyThalidomide

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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) -0.57 0.39 -16.08 2 7 0 105 274.232 1 ↓

Analogs

2512178
2512178

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Popular Name: 4-HYDROXY MEPHENYTOIN 4-HYDROXY MEPHENYTOIN

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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) 1.23 1.83 -9.39 2 5 0 70 234.255 2 ↓

Analogs

5923859
5923859

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Popular Name: 4-hydroxy mephenytoin 4-hydroxy mephenytoin

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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) 1.23 1.74 -8.92 2 5 0 70 234.255 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3'-HPPH 3'-HPPH

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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) 1.67 -3.94 -8.88 3 5 0 78 268.272 2 ↓

Analogs

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Popular Name: 2-Oxoticlopidine 2-Oxoticlopidine

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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) 3.21 7.04 -8.8 0 2 0 20 279.792 2 ↓
Lo Low (pH 4.5-6) 3.21 9.26 -51.49 1 2 1 22 280.8 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Oxoticlopidine 2-Oxoticlopidine

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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) 3.21 6.7 -7.37 0 2 0 20 279.792 2 ↓
Lo Low (pH 4.5-6) 3.21 8.88 -48.24 1 2 1 22 280.8 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Thienodihydropyridinium Thienodihydropyridinium

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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) -0.11 9.51 -26.72 0 1 1 3 262.785 2 ↓

Analogs

22065576
22065576

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Popular Name: 2-Oxoclopidogrel 2-Oxoclopidogrel

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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) 3.26 8.27 -9.95 0 4 0 47 337.828 4 ↓
Mid Mid (pH 6-8) 3.26 9.9 -46.21 1 4 1 48 338.836 4 ↓

Analogs

34141651
34141651
34141652
34141652
34560667
34560667
34560668
34560668

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Oxoclopidogrel 2-Oxoclopidogrel

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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) 3.26 8.26 -10.23 0 4 0 47 337.828 4 ↓
Mid Mid (pH 6-8) 3.26 9.89 -46.14 1 4 1 48 338.836 4 ↓

Parameters Provided:

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