UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-8167 LS-8167

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.41 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) 3.51 6.68 -14.33 1 3 0 42 268.341 2 ↓

Analogs

13111071
13111071
612979
612979

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Popular Name: LS-40735 LS-40735

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 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) 3.94 7.01 -10.07 0 3 0 31 271.341 3 ↓

Analogs

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Popular Name: 4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline 4-(6-Methoxybenzo[d]thiazol-2-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A4-2-E Beta Amyloid A4 Protein (cluster #2 Of 5), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.39 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) 4.43 7.47 -8.4 0 3 0 25 284.384 3 ↓

Analogs

21816596
21816596

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Popular Name: 5-(4-phenylphenyl)-3-(2-pyridyl)-1,2,4-oxadiazole 5-(4-phenylphenyl)-3-(2-pyridyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.45 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) 4.38 8.26 -11.52 0 4 0 52 299.333 3 ↓
Lo Low (pH 4.5-6) 4.38 8.82 -34.55 1 4 1 53 300.341 3 ↓

Analogs

3632998
3632998
34544800
34544800
34589238
34589238

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Popular Name: 2-(4-Chlorophenyl)benzothiazole 2-(4-Chlorophenyl)benzothiazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 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) 4.97 8.3 -6.4 0 1 0 13 245.734 1 ↓

Analogs

34219116
34219116
38777637
38777637
39343608
39343608

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Popular Name: 2-(4-Methoxyphenyl)benzothiazole 2-(4-Methoxyphenyl)benzothiazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 360 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) 4.35 7.09 -7.99 0 2 0 22 241.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-pyridyl)-5-(4-pyridyl)-1,2,4-oxadiazole 3-(2-pyridyl)-5-(4-pyridyl)-1,2,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 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) 1.29 3.06 -10.62 0 5 0 65 224.223 2 ↓
Lo Low (pH 4.5-6) 1.29 3.61 -35.29 1 5 1 66 225.231 2 ↓

Analogs

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Popular Name: 5-(2-furyl)-3-(2-pyridyl)-1,2,4-oxadiazole 5-(2-furyl)-3-(2-pyridyl)-1,2,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.52 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) 1.72 2.81 -13.59 0 5 0 65 213.196 2 ↓
Lo Low (pH 4.5-6) 1.72 3.36 -34.51 1 5 1 66 214.204 2 ↓

Analogs

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Popular Name: 2-(4-Cyanophenyl)benzothiazole 2-(4-Cyanophenyl)benzothiazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.47 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) 4.05 8.19 -8.74 0 2 0 37 236.299 1 ↓

Analogs

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Popular Name: 5-(4-fluorophenyl)-3-(m-tolyl)-1,2,4-oxadiazole 5-(4-fluorophenyl)-3-(m-tolyl)-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 580 0.46 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) 4.31 7.48 -6.98 0 3 0 39 254.264 2 ↓

Analogs

34680384
34680384
34938100
34938100
34956080
34956080
34956088
34956088
34956119
34956119

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Popular Name: 5-(2-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole 5-(2-fluorophenyl)-3-(4-methoxyp…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.46 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) 3.90 6.1 -10.92 0 4 0 48 270.263 3 ↓

Analogs

22120425
22120425

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Popular Name: 3-(2-methoxyphenyl)-5-(4-pyridyl)-1,2,4-oxadiazole 3-(2-methoxyphenyl)-5-(4-pyridyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.39 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) 2.45 4.56 -10.84 0 5 0 61 253.261 3 ↓
Lo Low (pH 4.5-6) 2.45 5.01 -45.28 1 5 1 62 254.269 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-furyl)-3-(4-pyridyl)-1,2,4-oxadiazole 5-(2-furyl)-3-(4-pyridyl)-1,2,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 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) 1.58 2.91 -9.44 0 5 0 65 213.196 2 ↓
Lo Low (pH 4.5-6) 1.58 3.37 -40.67 1 5 1 66 214.204 2 ↓

Analogs

34584621
34584621

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Popular Name: 5-(2,4-dimethoxyphenyl)-3-phenyl-1,2,4-oxadiazole 5-(2,4-dimethoxyphenyl)-3-phenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.48 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.77 6.24 -11.21 0 5 0 57 282.299 4 ↓

Analogs

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Popular Name: 2-(2-METHOXY-PHENYL)-BENZOTHIAZOLE 2-(2-METHOXY-PHENYL)-BENZOTHIAZOLE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 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) 4.30 7.43 -10.73 0 2 0 22 241.315 2 ↓

Analogs

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Popular Name: 2-(3-fluorophenyl)-1,3-benzothiazole 2-(3-fluorophenyl)-1,3-benzothia…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 7800 0.45 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) 4.43 7.85 -7.42 0 1 0 13 229.279 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-methoxyphenyl)-3-(2-pyridyl)-1,2,4-oxadiazole 5-(2-methoxyphenyl)-3-(2-pyridyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.52 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) 2.59 5.03 -14.48 0 5 0 61 253.261 3 ↓
Lo Low (pH 4.5-6) 2.59 5.59 -34.8 1 5 1 62 254.269 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyphenyl)-5-phenyl-1,2,4-oxadiazole 3-(2-methoxyphenyl)-5-phenyl-1,2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.46 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) 3.74 6.35 -11.57 0 4 0 48 252.273 3 ↓

Analogs

37011733
37011733

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Popular Name: 4-(1,3-Benzothiazol-2-yl)-n,n-dimethylaniline 4-(1,3-Benzothiazol-2-yl)-n,n-di…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A4-2-E Beta Amyloid A4 Protein (cluster #2 Of 5), Eukaryotic Eukaryotes 4 0.65 Binding ≤ 10μM
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 320 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) 4.39 8.19 -8.59 0 2 0 16 254.358 2 ↓

Parameters Provided:

annotation.name = LUCI_PHOPE
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 'LUCI\\_PHOPE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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

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