UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-benzyl-2-(4-methyl-1-piperidyl)pyrimidin-4-amine N-benzyl-2-(4-methyl-1-piperidyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 390 0.43 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2900 0.37 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.36 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) 3.50 11.54 -29.51 2 4 1 42 283.399 4 ↓
Mid Mid (pH 6-8) 3.50 11.22 -6.18 1 4 0 41 282.391 4 ↓

Analogs

1713960
1713960
4895977
4895977

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Popular Name: Metixene Metixene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1600 0.37 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) 4.68 12.83 -37.64 1 1 1 4 310.486 2 ↓

Analogs

4895977
4895977
1481877
1481877

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Popular Name: Metixene Metixene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1600 0.37 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) 4.68 12.74 -37.19 1 1 1 4 310.486 2 ↓

Analogs

56651
56651
5140191
5140191
5140192
5140192

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Popular Name: Ethopropazine hydrochloride Ethopropazine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 300 0.42 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 720 0.39 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.49 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) 5.19 12.18 -29.01 1 2 1 9 313.49 5 ↓
Hi High (pH 8-9.5) 5.19 10.45 -5.1 0 2 0 8 312.482 5 ↓

Analogs

4227
4227

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Popular Name: Ethopropazine hydrochloride Ethopropazine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 300 0.42 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 720 0.39 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.49 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) 5.19 11.63 -29.15 1 2 1 9 313.49 5 ↓
Hi High (pH 8-9.5) 5.19 9.9 -5.37 0 2 0 8 312.482 5 ↓

Analogs

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Popular Name: BERBERINE CHLORIDE BERBERINE CHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 374 0.36 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 9200 0.28 Binding ≤ 10μM
Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 1100 0.33 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 800 0.34 Functional ≤ 10μM
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 968 0.34 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 680 0.35 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 130 0.39 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 6270 0.29 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 7320 0.29 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) 0.20 8.91 -32.71 0 5 1 41 336.367 2 ↓

Analogs

518852
518852
3881813
3881813
4026621
4026621
4102420
4102420
4102421
4102421

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Popular Name: Galanthamine hydrobromide Galanthamine hydrobromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 920 0.40 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 8404 0.34 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 5900 0.35 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 8500 0.34 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.40 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) 1.54 4.72 -50.25 2 4 1 43 288.367 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3,4-tetrahydroacridin-9-amine 1,2,3,4-tetrahydroacridin-9-amine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 88 0.66 Binding ≤ 10μM
ACHE-1-E Acetylcholine Receptor Protein Epsilon Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.69 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 220 0.62 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 7 0.76 Binding ≤ 10μM
CLAT-2-E Choline Acetylase (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HNMT-1-E Histamine N-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.65 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.66 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.76 Binding ≤ 10μM
ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic Eukaryotes 5800 0.49 Functional ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 7900 0.48 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.48 Functional ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1940 0.53 ADME/T ≤ 10μM
Z104298-1-O Glutamate NMDA Receptor; GRIN1/GRIN2A (cluster #1 Of 2), Other Other 4900 0.50 Binding ≤ 10μM
Z104303-4-O Muscarinic Acetylcholine Receptor (cluster #4 Of 7), Other Other 7300 0.48 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.49 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 5800 0.49 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) 3.05 5.64 -23.7 3 2 1 40 199.277 0 ↓

Analogs

897251
897251
13449465
13449465
22058262
22058262
22058265
22058265

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Popular Name: Donepezil hydrochloride Donepezil hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 840 0.30 Binding ≤ 10μM
CLAT-2-E Choline Acetylase (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 350 0.32 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1995 0.29 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.26 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.31 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 43 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) 4.10 12.62 -42.79 1 4 1 40 380.508 6 ↓

Analogs

22058262
22058262
22058265
22058265
597013
597013

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Popular Name: Donepezil hydrochloride Donepezil hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 840 0.30 Binding ≤ 10μM
CLAT-2-E Choline Acetylase (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 350 0.32 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1995 0.29 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.26 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.31 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 43 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) 4.10 12.57 -50.55 1 4 1 40 380.508 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Periciazine Periciazine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 7000 0.28 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.30 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 230 0.36 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) 3.14 9.92 -49.3 2 4 1 53 366.51 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC009842 DNC009842

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
BACE1-2-E Beta-secretase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 7500 0.19 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 149 0.26 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRE-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRG3-1-E GABA Receptor Gamma-3 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRT-1-E GABA Receptor Theta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 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) 8.47 17.21 -55.47 4 4 2 52 494.727 10 ↓

Analogs

5161573
5161573

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Popular Name: DNC013763 DNC013763

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 541 0.63 Binding ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 340 0.65 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 450 0.63 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.05 0.8 -30.36 1 2 1 19 183.234 0 ↓

Analogs

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Popular Name: Triflupromazine hydrochloride Triflupromazine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 7400 0.30 Binding ≤ 10μM
PDR5-1-F Pleiotropic ABC Efflux Transporter Of Multiple Drugs (cluster #1 Of 1), Fungal Fungi 4900 0.31 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.30 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.25 12 -43.24 1 2 1 9 353.433 5 ↓

Analogs

967938
967938

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Popular Name: Rivastigmine Rivastigmine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 2250 0.44 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1600 0.45 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.50 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) 2.28 8.58 -39.45 1 4 1 34 251.35 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quinacrine dihydrochloride Quinacrine dihydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 4500 0.27 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.27 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 33 0.37 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 8 0.40 Functional ≤ 10μM
Z80578-1-O UV4 (cluster #1 Of 1), Other Other 140 0.34 Functional ≤ 10μM
Z80667-1-O AA8 (cluster #1 Of 2), Other Other 1700 0.29 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 800 0.30 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) 6.56 11.66 -76.98 3 4 2 40 401.982 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quinacrine dihydrochloride Quinacrine dihydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 4500 0.27 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.27 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 33 0.37 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 8 0.40 Functional ≤ 10μM
Z80578-1-O UV4 (cluster #1 Of 1), Other Other 140 0.34 Functional ≤ 10μM
Z80667-1-O AA8 (cluster #1 Of 2), Other Other 1700 0.29 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 800 0.30 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) 6.56 11.53 -77.73 3 4 2 40 401.982 9 ↓

Analogs

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Popular Name: PHYSOSTIGMINE SALICYLATE PHYSOSTIGMINE SALICYLATE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 80 0.50 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 280 0.46 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 128 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 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) 1.90 -0.07 -7.08 1 5 0 48 275.352 2 ↓
Mid Mid (pH 6-8) 1.90 2.61 -39.01 2 5 1 50 276.36 2 ↓
Lo Low (pH 4.5-6) 1.90 4.54 -76.78 3 5 2 51 277.368 2 ↓

Parameters Provided:

annotation.name = CHLE_HORSE
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CHLE\\_HORSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=CHLE_HORSE&filter.purchasability=purchasable

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