UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,3,4,5-TETRA-(4-PYRIDYL) THIOPHENE 2,3,4,5-TETRA-(4-PYRIDYL) THIOPHENE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-2-E Sonic Hedgehog Protein (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.26 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) 3.73 10.37 -8.62 0 4 0 52 392.487 4 ↓
Lo Low (pH 4.5-6) 3.73 10.84 -43.17 1 4 1 53 393.495 4 ↓

Analogs

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Popular Name: (5-chloro-2-methoxy-phenyl)-[4-(3-pyridyl)thiazol-2-yl]amine (5-chloro-2-methoxy-phenyl)-[4-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-2-E Sonic Hedgehog Protein (cluster #2 Of 2), Eukaryotic Eukaryotes 100 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) 4.25 6.85 -8.26 1 4 0 47 317.801 4 ↓

Analogs

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Popular Name: N-(4-Ethoxyphenyl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)thiazol-2-amine N-(4-Ethoxyphenyl)-4-(2-methylim…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-2-E Sonic Hedgehog Protein (cluster #2 Of 2), Eukaryotic Eukaryotes 30 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) 4.55 -0.15 -13.08 1 5 0 51 350.447 5 ↓

Analogs

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Popular Name: 1-[3-[(4-phenylthiazol-2-yl)amino]phenyl]ethanone 1-[3-[(4-phenylthiazol-2-yl)amin…

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And 4 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-2-E Sonic Hedgehog Protein (cluster #2 Of 2), Eukaryotic Eukaryotes 100 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) 4.53 9.38 -13.79 1 3 0 42 294.379 4 ↓

Analogs

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Popular Name: p-tolyl-[4-(2-pyridyl)thiazol-2-yl]amine p-tolyl-[4-(2-pyridyl)thiazol-2-…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-2-E Sonic Hedgehog Protein (cluster #2 Of 2), Eukaryotic Eukaryotes 100 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) 3.96 -0.6 -7.5 1 3 0 37 267.357 3 ↓

Parameters Provided:

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

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//zinc12.docking.org/results/combination?target.name=SHH-2-E&target.type=B10&filter.purchasability=purchasable

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