UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phentolamine Phentolamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 90 0.47 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 47 0.49 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.51 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 90 0.47 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 90 0.47 Binding ≤ 10μM
NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 11 0.53 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8400 0.34 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8400 0.34 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8400 0.34 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8400 0.34 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 90 0.47 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 10000 0.33 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) 3.25 5.61 -31.02 3 4 1 49 282.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: nil nil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 9000 0.39 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) 2.65 9.07 -5.51 6 5 0 86 289.19 6 ↓
Ref Reference (pH 7) 2.52 8.57 -9.79 5 5 0 86 288.182 5 ↓
Ref Reference (pH 7) 2.52 8.11 -5.56 5 5 0 86 288.182 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N 20C hydrochloride N 20C hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 2512 0.39 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) 1.94 6.12 -45.36 4 3 1 60 269.368 7 ↓
Hi High (pH 8-9.5) 1.94 4.76 -9.34 3 3 0 55 268.36 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Xylazine Xylazine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.64 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 140 0.64 Binding ≤ 10μM
ADA2C-2-E Alpha-2c Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.64 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 5012 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) 2.23 7.37 -26.15 2 2 1 26 221.349 2 ↓
Mid Mid (pH 6-8) 3.16 6.68 -5.91 1 2 0 24 220.341 1 ↓

Analogs

89382
89382

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Popular Name: 1-(3-Chlorophenyl)biguanide hydrochloride 1-(3-Chlorophenyl)biguanide hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-5-E Serotonin 3a (5-HT3a) Receptor (cluster #5 Of 5), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3C-2-E Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3D-2-E Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3E-2-E Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.61 Functional ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 5012 0.53 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) 0.85 5.79 -36.36 7 5 1 102 212.664 3 ↓
Ref Reference (pH 7) 0.98 5.93 -28.51 7 5 1 100 212.664 4 ↓
Mid Mid (pH 6-8) 0.98 5.94 -5.07 6 5 0 98 211.656 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Naphthalen-1-yl-piperazine dihydrochloride 1-Naphthalen-1-yl-piperazine dih…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
5HT1D-2-E Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
5HT1E-2-E Serotonin 1e (5-HT1e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 62 0.63 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 62 0.63 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 62 0.63 Binding ≤ 10μM
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 175 0.59 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 175 0.59 Binding ≤ 10μM
5HT3C-2-E Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 175 0.59 Binding ≤ 10μM
5HT3D-2-E Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 175 0.59 Binding ≤ 10μM
5HT3E-2-E Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 175 0.59 Binding ≤ 10μM
5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.65 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.61 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 83 0.62 Binding ≤ 10μM
SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 2720 0.49 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 7943 0.45 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) 2.50 7.56 -41.85 2 2 1 20 213.304 1 ↓
Hi High (pH 8-9.5) 2.50 6.06 -3.52 1 2 0 15 212.296 1 ↓

Analogs

3208528
3208528

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Popular Name: 1-phenyl-3-(thiazol-2-yl)thiourea 1-phenyl-3-(thiazol-2-yl)thiourea

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 5012 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) 2.10 6.85 -15.1 2 3 0 37 235.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Xylometazoline hydrochloride Xylometazoline hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.61 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 91 0.55 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 91 0.55 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 91 0.55 Binding ≤ 10μM
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 369 0.50 Functional ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 580 0.49 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 5012 0.41 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) 4.15 7.95 -29.51 2 2 1 26 245.39 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phenamil Phenamil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCNNA-1-E Amiloride-sensitive Sodium Channel Alpha-subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 401 0.43 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 6310 0.35 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) 0.70 2.25 -9.88 7 8 0 145 305.729 3 ↓
Hi High (pH 8-9.5) 0.77 0.39 -45.68 6 8 -1 152 304.721 3 ↓
Mid Mid (pH 6-8) 0.70 1.46 -42.83 6 8 -1 143 304.721 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Antazoline Phosphate Antazoline Phosphate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 3162 0.39 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1260 0.41 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) 3.01 8.13 -34.89 2 3 1 29 266.368 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Opipramol Opipramol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.41 Binding ≤ 10μM
SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 17 0.40 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 3981 0.28 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) 3.13 9.46 -36.58 2 4 1 33 364.513 6 ↓
Mid Mid (pH 6-8) 3.13 7.22 -7.02 1 4 0 32 363.505 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AMPEROZIDE AMPEROZIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAAH1-1-E Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic Eukaryotes 455 0.31 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 316 0.31 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) 4.87 12.51 -54.74 2 4 1 37 402.509 7 ↓
Mid Mid (pH 6-8) 4.87 10.3 -13.12 1 4 0 36 401.501 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Naphazoline hydrochloride Naphazoline hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 6 0.72 Binding ≤ 10μM
ADA2B-4-E Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 6 0.72 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 6 0.72 Binding ≤ 10μM
NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 122 0.60 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 410 0.56 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 10000 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) 2.85 6.52 -32.58 2 2 1 26 211.288 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Amicarbalide Amicarbalide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
POLG-2-V Genome Polyprotein (cluster #2 Of 3), Viral Viruses 2800 0.35 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 5 0.53 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) -0.13 1.24 -75.74 10 7 2 144 298.35 4 ↓

Analogs

4181422
4181422

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Popular Name: 3-[(4,6-dianilino-1,3,5-triazin-2-yl)aminoimino]propane-1,2-diol 3-[(4,6-dianilino-1,3,5-triazin-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 3300 0.28 Functional ≤ 10μM
Z50459-5-O Leishmania Donovani (cluster #5 Of 8), Other Other 1900 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) 2.67 9.13 -12.02 5 9 0 128 365.397 8 ↓

Analogs

842335
842335

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Popular Name: 3-[[4-anilino-6-(1-piperidyl)-1,3,5-triazin-2-yl]aminoimino]propane-1,2-diol 3-[[4-anilino-6-(1-piperidyl)-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 5300 0.28 Functional ≤ 10μM
Z50459-5-O Leishmania Donovani (cluster #5 Of 8), Other Other 3600 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) 2.22 -8.09 -12.01 4 9 0 118 357.418 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)guanidine N-(2,3-dihydro-1,4-benzodioxin-6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 9000 0.50 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) 0.38 2.63 -37.04 5 5 1 82 194.214 2 ↓
Hi High (pH 8-9.5) 0.25 2.17 -14.29 4 5 0 83 193.206 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-piperidin-1-ylphenyl)guanidine N-(4-piperidin-1-ylphenyl)guanidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 7900 0.45 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) 1.88 4.83 -32.82 5 4 1 67 219.312 3 ↓

Analogs

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Popular Name: 1-(4-Phenoxyphenyl)guanidine nitrate 1-(4-Phenoxyphenyl)guanidine nit…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 7900 0.42 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) 2.63 6.42 -37.34 5 4 1 73 228.275 4 ↓

Analogs

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Popular Name: N-(4-Methylsulfanyl-phenyl)-guanidine N-(4-Methylsulfanyl-phenyl)-guan…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 1300 0.69 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 5900 0.61 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) 1.30 -2.71 -33.56 5 3 1 63 182.272 3 ↓

Analogs

6350097
6350097

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Popular Name: 1-[4-(diethylamino)phenyl]guanidine 1-[4-(diethylamino)phenyl]guanidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 5700 0.49 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 2400 0.52 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) 1.60 5.42 -22.24 5 4 0 69 207.301 4 ↓
Hi High (pH 8-9.5) 1.73 5.86 -29.19 5 4 1 67 207.301 5 ↓
Mid Mid (pH 6-8) 1.73 5.97 -19.11 6 4 0 68 208.309 5 ↓

Analogs

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Popular Name: N-(4-ethylphenyl)guanidine N-(4-ethylphenyl)guanidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 9000 0.59 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) 1.79 -1.73 -29.45 5 3 1 63 164.232 3 ↓

Analogs

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Popular Name: N-Indan-5-yl-guanidine N-Indan-5-yl-guanidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 950 0.65 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 990 0.65 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) 1.29 5.39 -32.96 5 3 1 64 176.243 2 ↓

Analogs

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Popular Name: CNS-1102 CNS-1102

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 2540 0.34 Binding ≤ 10μM
Z104302-7-O Glutamate NMDA Receptor (cluster #7 Of 7), Other Other 36 0.45 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 1000 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) 5.24 12.3 -25.65 3 3 1 41 304.417 5 ↓

Analogs

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Popular Name: LS-155344 LS-155344

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-3-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 1947 0.47 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 31 0.62 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.03 -5.02 -6.47 4 5 0 80 296.172 1 ↓

Analogs

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Popular Name: 6,6-dimethyl-1-phenyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride 6,6-dimethyl-1-phenyl-1,6-dihydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-3-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 20 0.67 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 546 0.55 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) 0.22 6.54 -23.07 5 5 1 82 218.284 1 ↓
Mid Mid (pH 6-8) 0.35 6.76 -32.2 5 5 1 79 218.284 1 ↓
Mid Mid (pH 6-8) 0.48 6.19 -5.13 4 5 0 75 217.276 1 ↓

Analogs

3886785
3886785

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Popular Name: 6,6-dimethyl-1-(p-tolyl)-1,3,5-triazinane-2,4-diimine 6,6-dimethyl-1-(p-tolyl)-1,3,5-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-3-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 1584 0.48 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 65 0.59 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) 0.67 7.23 -23.03 5 5 1 82 232.311 1 ↓
Mid Mid (pH 6-8) 0.80 6.89 -11.94 4 5 0 78 231.303 1 ↓

Analogs

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Popular Name: LS-155350 LS-155350

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-3-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 5 0.68 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 294 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) 0.39 6.36 -28.53 5 5 1 82 236.274 1 ↓

Analogs

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Popular Name: [4-amino-1-(3-chlorophenyl)-6,6-dimethyl-s-triazin-5-ium-2-yl]amine [4-amino-1-(3-chlorophenyl)-6,6-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-3-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 90 0.58 Binding ≤ 10μM
DRTS-1-E Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.52 Functional ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 60 0.59 Functional ≤ 10μM
Z80691-1-O BC Cell Line (cluster #1 Of 1), Other Other 8900 0.42 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 4000 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) 0.88 7.05 -24.58 5 5 1 82 252.729 1 ↓

Analogs

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Popular Name: Cycloguanil hydrochloride Cycloguanil hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-3-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 82 0.58 Binding ≤ 10μM
DYR-2-E Dihydrofolate Reductase (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.57 Binding ≤ 10μM
DRTS-1-E Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 5800 0.43 Functional ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 450 0.52 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 8 0.67 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) 0.90 7.06 -25.38 5 5 1 82 252.729 1 ↓
Lo Low (pH 4.5-6) 1.16 6.71 -4.72 4 5 0 75 251.721 1 ↓

Analogs

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Popular Name: BRN 3418497; Guanidine, 4,4'-methylenediphenyldi-; LS-73786; p,p'-Diguanidinodiphenylmethane BRN 3418497; Guanidine, 4,4'-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 32 0.50 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 161 0.45 Functional ≤ 10μM
Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 6), Other Other 2800 0.37 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) 1.77 -5.22 -71.17 10 6 2 127 284.367 6 ↓

Analogs

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Popular Name: Brimonidine Brimonidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
ADA1B-4-E Alpha-1b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.62 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 52 0.60 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.62 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.69 Functional ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 55 0.60 Functional ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.70 Functional ≤ 10μM
Z104304-2-O Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other Other 740 0.50 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 7943 0.42 Functional ≤ 10μM
Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 8), Other Other 1 0.74 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) 1.17 3.74 -13.23 2 5 0 62 292.14 1 ↓
Mid Mid (pH 6-8) 1.86 4.31 -33.95 3 5 1 64 293.148 2 ↓

Analogs

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Popular Name: [(2R)-6-amino-2-phenyl-1-(p-tolyl)-2H-s-triazin-3-ium-4-yl]amine [(2R)-6-amino-2-phenyl-1-(p-toly…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-3-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 39 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) 2.56 10.55 -25.84 5 5 1 82 280.355 2 ↓

Analogs

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Popular Name: [(2S)-6-amino-2-phenyl-1-(p-tolyl)-2H-s-triazin-3-ium-4-yl]amine [(2S)-6-amino-2-phenyl-1-(p-toly…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-3-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 39 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) 2.56 10.53 -25.9 5 5 1 82 280.355 2 ↓

Parameters Provided:

target.name = Z50425-7-O
target.type = F10
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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z50425-7-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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