UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(4-(methylamino)phenyl)benzo[d]thiazol-6-ol 2-(4-(methylamino)phenyl)benzo[d…

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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 3 0.66 Binding ≤ 10μM
A4-2-E Beta Amyloid A4 Protein (cluster #2 Of 5), Eukaryotic Eukaryotes 4 0.65 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) 3.64 -3.95 -8.55 2 3 0 45 256.33 2 ↓

Analogs

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Popular Name: DNC007312 DNC007312

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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 30 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) 4.65 8.2 -9.53 1 3 0 42 377.181 2 ↓

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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And 3 More

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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

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Popular Name: N,N-Dimethyl-4-(6-methylbenzo[d]thiazol-2-yl)aniline N,N-Dimethyl-4-(6-methylbenzo[d]…

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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 64 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) 4.82 8.84 -8.24 0 2 0 16 268.385 2 ↓

Analogs

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Popular Name: DNC007315 DNC007315

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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 16 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) 4.90 9.77 -9.47 0 3 0 33 391.208 2 ↓

Analogs

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Popular Name: DNC006479 DNC006479

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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 12 0.55 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) 4.32 8.25 -7.75 0 3 0 26 267.328 3 ↓

Analogs

34544800
34544800

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Popular Name: 4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline 4-(6-bromo-1,3-benzothiazol-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 3 0.63 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) 5.18 8.77 -5.93 0 2 0 16 333.254 2 ↓

Analogs

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Popular Name: 6-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole 6-bromo-2-[4-(4-methylpiperazin-…

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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 5 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) 5.07 9.5 -43.32 1 3 1 21 389.342 2 ↓

Analogs

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Popular Name: 2-(4-(Dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium chloride 2-(4-(Dimethylamino)phenyl)-3,6-…

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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 580 0.44 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) 1.15 10.43 -21.11 0 2 1 7 283.42 2 ↓

Analogs

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Popular Name: N,N-dimethyl-4-(6-methylimidazo[1,2-a]pyridin-2-yl)aniline N,N-dimethyl-4-(6-methylimidazo[…

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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 242 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) 3.48 9.68 -11.11 0 3 0 21 251.333 2 ↓

Analogs

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Popular Name: 2-(4-Bromophenyl)-6-methylimidazo[1,2-a]pyridine 2-(4-Bromophenyl)-6-methylimidaz…

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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 638 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) 4.18 9.93 -9.15 0 2 0 17 287.16 1 ↓
Mid Mid (pH 6-8) 4.18 10.36 -28.82 1 2 1 19 288.168 1 ↓

Analogs

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Popular Name: 4-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N,N-dimethyl-aniline 4-(6-bromoimidazo[1,2-a]pyridin-…

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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 10 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) 3.84 9.64 -8.63 0 3 0 21 316.202 2 ↓

Analogs

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Popular Name: 4-(6-Methoxybenzo[d]thiazol-2-yl)aniline 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 7 0.63 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 0 0.00 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) 3.40 -2.32 -8.65 2 3 0 48 256.33 2 ↓

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 ↓

Analogs

34544800
34544800

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Popular Name: 4-(6-Bromo-benzothiazol-2-yl)-phenylamine 4-(6-Bromo-benzothiazol-2-yl)-ph…

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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 7 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) 4.15 6.26 -6.29 2 2 0 39 305.2 1 ↓

Analogs

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Popular Name: 4-(6-methyl-1,3-benzothiazol-2-yl)aniline 4-(6-methyl-1,3-benzothiazol-2-y…

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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 10 0.66 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) 3.79 6.3 -8.5 2 2 0 39 240.331 1 ↓

Analogs

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Popular Name: 4-(1,3-benzothiazol-2-yl)aniline 4-(1,3-benzothiazol-2-yl)aniline

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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 37 0.65 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1 0.79 Functional ≤ 10μM
Z80244-2-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #2 Of 7), Other Other 2 0.76 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 8 0.71 Functional ≤ 10μM
Z80608-4-O ZR-75-1 (Breast Carcinoma Cells) (cluster #4 Of 4), Other Other 28 0.66 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 17 0.68 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) 3.37 5.65 -8.79 2 2 0 39 226.304 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-benzothiazol-2-yl)-N-methylaniline 4-(1,3-benzothiazol-2-yl)-N-meth…

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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 11 0.66 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) 4.15 6.59 -8.62 1 2 0 25 240.331 2 ↓

Analogs

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Popular Name: 6-OH-BTA-0 6-OH-BTA-0

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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 46 0.60 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 100 0.58 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) 2.86 2.78 -8.84 3 3 0 59 242.303 1 ↓

Parameters Provided:

target.name = A4-2-E
target.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 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 'A4-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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