UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(4-hydroxyphenyl)-5H-indeno[1,2-c]pyridazin-5-one 3-(4-hydroxyphenyl)-5H-indeno[1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 9900 0.33 Binding ≤ 10μM
HPGDS-1-E Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.36 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) 3.20 5.51 -10.78 1 4 0 63 274.279 1 ↓

Analogs

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Popular Name: 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid 4-{[4-(4-fluoro-3-methylphenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPGDS-1-E Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 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) 5.11 -0.92 -51.87 2 5 -1 85 343.359 4 ↓

Analogs

1383534
1383534
4060064
4060064
62970
62970

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methylphenyl)-5H-indeno[1,2-c]pyridazin-5-one 3-(4-methylphenyl)-5H-indeno[1,2…

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And 6 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPGDS-1-E Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.36 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) 4.13 9.03 -9.6 0 3 0 43 272.307 1 ↓

Analogs

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Popular Name: 2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole 2-phenyl-5-(1H-pyrazol-3-yl)-1,3…

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And 9 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPGDS-1-E Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 700 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) 2.96 5.69 -9.65 1 3 0 42 227.292 2 ↓
Ref Reference (pH 7) 2.96 5.67 -6.85 1 3 0 42 227.292 2 ↓

Analogs

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Popular Name: 4-[[4-(2-methoxyphenyl)thiazol-2-yl]amino]benzoic 4-[[4-(2-methoxyphenyl)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
HPGDS-1-E Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 994 0.37 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) 4.58 8.29 -53 1 5 -1 74 325.369 5 ↓

Analogs

33945527
33945527
34976740
34976740
34976762
34976762
34976792
34976792
34976794
34976794

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Popular Name: 2-Benzoylthiophene 2-Benzoylthiophene

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And 37 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPGDS-1-E Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 9200 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) 3.29 6.64 -7.5 0 1 0 17 188.251 2 ↓

Analogs

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Popular Name: HQL-79 HQL-79

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And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPGDS-1-E Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.27 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) 2.65 2 -53.85 1 6 0 66 377.492 8 ↓

Parameters Provided:

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

Permalink

//zinc12.docking.org/results/combination?target.name=HPGDS-1-E&target.type=B10&filter.purchasability=purchasable

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