UCSF

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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(1-naphthylmethyl)-3-(1-piperidylmethyl)-1,3,4-oxadiazole-2-thione 5-(1-naphthylmethyl)-3-(1-piperi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-1-F Tyrosinase (cluster #1 Of 8), Fungal Fungi 970 0.35 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) 4.03 10.58 -37.6 1 4 1 35 340.472 4 ↓
Hi High (pH 8-9.5) 4.03 8.07 -9.84 0 4 0 34 339.464 4 ↓

Analogs

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Popular Name: 3-(morpholinomethyl)-5-(1-naphthylmethyl)-1,3,4-oxadiazole-2-thione 3-(morpholinomethyl)-5-(1-naphth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-1-F Tyrosinase (cluster #1 Of 8), Fungal Fungi 1340 0.34 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) 2.97 5.57 -10.68 0 5 0 43 341.436 4 ↓
Mid Mid (pH 6-8) 2.97 8.14 -39.99 1 5 1 45 342.444 4 ↓

Analogs

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Popular Name: 4-(4-amino-5-mercapto-4H-1,2,4-triazol-3-yl)phenol 4-(4-amino-5-mercapto-4H-1,2,4-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-8-F Tyrosinase (cluster #8 Of 8), Fungal Fungi 2400 0.56 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) 0.47 2.29 -10.13 4 5 0 80 208.246 1 ↓
Mid Mid (pH 6-8) 1.00 3.43 -40.93 3 5 -1 77 207.238 0 ↓

Analogs

26513874
26513874
26514124
26514124
34964304
34964304

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Popular Name: 5-phenyl-1,3,4-oxadiazole-2-thiol 5-phenyl-1,3,4-oxadiazole-2-thiol

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And 46 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-1-F Tyrosinase (cluster #1 Of 8), Fungal Fungi 6470 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) 2.32 0.93 -42.39 0 3 -1 39 177.208 1 ↓
Lo Low (pH 4.5-6) 1.60 1.48 -7.53 1 3 0 42 178.216 1 ↓

Analogs

26513878
26513878
34964286
34964286

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Popular Name: 5-Benzyl-[1,3,4]oxadiazole-2-thiol 5-Benzyl-[1,3,4]oxadiazole-2-thiol

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And 21 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-1-F Tyrosinase (cluster #1 Of 8), Fungal Fungi 3670 0.59 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) 1.92 1.39 -39.88 0 3 -1 39 191.235 2 ↓
Mid Mid (pH 6-8) 1.19 2.15 -10.85 1 3 0 42 192.243 2 ↓

Analogs

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Popular Name: Tropolone Tropolone

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And 23 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-3-F Tyrosinase (cluster #3 Of 8), Fungal Fungi 400 1.00 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) 0.59 2.97 -55.32 0 2 -1 40 121.115 0 ↓
Mid Mid (pH 6-8) 0.59 2.96 -8.86 1 2 0 37 122.123 0 ↓

Analogs

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Popular Name: DNC013586 DNC013586

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-4-F Tyrosinase (cluster #4 Of 8), Fungal Fungi 290 0.83 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) 1.13 0.77 -13.7 3 4 0 61 152.153 1 ↓
Hi High (pH 8-9.5) 1.13 1.98 -54.46 2 4 -1 64 151.145 1 ↓

Analogs

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Popular Name: DNC014525 DNC014525

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-3-F Tyrosinase (cluster #3 Of 8), Fungal Fungi 9530 0.59 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) 1.58 4.86 -8.7 1 2 0 37 164.204 1 ↓
Mid Mid (pH 6-8) 2.27 5.56 -47.62 0 2 -1 40 163.196 1 ↓
Mid Mid (pH 6-8) 1.58 5.66 -49.54 0 2 -1 40 163.196 1 ↓

Analogs

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Popular Name: 2-hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one 2-hydroxy-5-isopropyl-2,4,6-cycl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-3-F Tyrosinase (cluster #3 Of 8), Fungal Fungi 70 0.83 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) 2.10 0.79 -11.15 1 2 0 37 164.204 1 ↓

Analogs

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Popular Name: 1,3-Benzenediol, 4-(2-benzothiazolyl)-; 2-(2',4'-Dihydroxyphenyl)benzothiazole; 4-(2-Benzothiazolyl)-1,3-benzenediol; BRN 0214134; LS-29931 1,3-Benzenediol, 4-(2-benzothiaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-8-F Tyrosinase (cluster #8 Of 8), Fungal Fungi 7700 0.42 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) 3.52 2.29 -9.77 2 3 0 53 243.287 1 ↓
Hi High (pH 8-9.5) 3.52 3.06 -45.66 1 3 -1 56 242.279 1 ↓

Analogs

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Popular Name: 3-hydroxy-2-methyl-4H-pyran-4-thione 3-hydroxy-2-methyl-4H-pyran-4-th…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-3-F Tyrosinase (cluster #3 Of 8), Fungal Fungi 3800 0.84 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) 0.78 1.81 -23.84 1 2 0 33 142.179 0 ↓

Analogs

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Popular Name: N6-cis-p-Coumaroylserotonin N6-cis-p-Coumaroylserotonin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-7-F Tyrosinase (cluster #7 Of 8), Fungal Fungi 8800 0.29 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) 2.74 -5.01 -15.88 4 5 0 85 322.364 5 ↓

Analogs

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Popular Name: amino-[(3-fluorophenyl)methyleneaminoimino]methanethiol amino-[(3-fluorophenyl)methylene…

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And 11 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-5-F Tyrosinase (cluster #5 Of 8), Fungal Fungi 9000 0.54 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 4.52 -12.66 3 3 0 50 197.238 3 ↓