UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: LS-126225 LS-126225

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 800 0.71 Binding ≤ 10μM
Z80166-3-O HT-29 (Colon Adenocarcinoma Cells) (cluster #3 Of 12), Other Other 4720 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) 1.72 4.38 -32.8 4 2 1 52 181.284 4 ↓
Hi High (pH 8-9.5) 1.72 4.4 -5.32 3 2 0 50 180.276 4 ↓

Analogs

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Popular Name: 1,4-PB-ITUdihydrobromide 1,4-PB-ITUdihydrobromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 16 0.61 Binding ≤ 10μM
Z80166-3-O HT-29 (Colon Adenocarcinoma Cells) (cluster #3 Of 12), Other Other 2400 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) 1.50 4.12 -69.89 8 4 2 103 284.454 8 ↓
Hi High (pH 8-9.5) 1.50 4.24 -34.43 7 4 1 101 283.446 8 ↓

Analogs

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Popular Name: 1-[(Z)-2-(2-naphthyl)vinyl]naphthalene 1-[(Z)-2-(2-naphthyl)vinyl]napht…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-3-O HT-29 (Colon Adenocarcinoma Cells) (cluster #3 Of 12), Other Other 3570 0.35 Functional ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 3570 0.35 Functional ≤ 10μM
Z80485-3-O SK-MEL-28 (Melanoma Cells) (cluster #3 Of 6), Other Other 3570 0.35 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 3570 0.35 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 3570 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) 6.66 13.46 -5.43 0 0 0 0 280.37 2 ↓

Analogs

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Popular Name: N2,N4-diphenethylpyrimidine-2,4-diamine N2,N4-diphenethylpyrimidine-2,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-3-O HT-29 (Colon Adenocarcinoma Cells) (cluster #3 Of 12), Other Other 6970 0.30 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 3010 0.32 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) 4.20 11.89 -7.57 2 4 0 50 318.424 8 ↓
Mid Mid (pH 6-8) 4.20 12.28 -31.27 3 4 1 51 319.432 8 ↓

Analogs

16405931
16405931
16405944
16405944
16405950
16405950
33789579
33789579
5201716
5201716

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Popular Name: 4-(3-Oxo-3-phenyl-propenyl)-benzonitrile 4-(3-Oxo-3-phenyl-propenyl)-benz…

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And 7 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-3-O HT-29 (Colon Adenocarcinoma Cells) (cluster #3 Of 12), Other Other 3700 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) 3.57 9.63 -10.62 0 2 0 41 233.27 3 ↓

Parameters Provided:

target.name = Z80166-3-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 'Z80166-3-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=Z80166-3-O&target.type=F10&filter.purchasability=purchasable

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