UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[1,2-bis(4-hydroxyphenyl)imidazol-4-yl]phenol 4-[1,2-bis(4-hydroxyphenyl)imida…

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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) 3.62 4.94 -32.45 4 5 1 80 345.378 3 ↓
Hi High (pH 8-9.5) 3.62 5.35 -43.9 2 5 -1 81 343.362 3 ↓
Mid Mid (pH 6-8) 3.62 4.59 -12.12 3 5 0 79 344.37 3 ↓

Analogs

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Popular Name: 4-[1,2-bis(4-hydroxyphenyl)imidazol-4-yl]-3-chloro-phenol 4-[1,2-bis(4-hydroxyphenyl)imida…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 8400 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 8400 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) 4.22 5.21 -30.16 4 5 1 80 379.823 3 ↓
Hi High (pH 8-9.5) 4.22 6.23 -44.76 2 5 -1 81 377.807 3 ↓
Mid Mid (pH 6-8) 4.22 5.47 -13.07 3 5 0 79 378.815 3 ↓

Analogs

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Popular Name: 3-chloro-4-[4-(2-chloro-4-hydroxy-phenyl)-1-(4-hydroxyphenyl)imidazol-2-yl]phenol 3-chloro-4-[4-(2-chloro-4-hydrox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 8400 0.25 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 9400 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 8400 0.25 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 9400 0.25 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) 4.83 6.11 -13.74 3 5 0 79 413.26 3 ↓

Analogs

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Popular Name: 4-[5-ethyl-2,4-bis(4-hydroxyphenyl)imidazol-1-yl]phenol 4-[5-ethyl-2,4-bis(4-hydroxyphen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 77 0.36 Functional ≤ 10μM
Z80226-1-O MCF7-2A (cluster #1 Of 1), Other Other 77 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 77 0.36 Functional ≤ 10μM
Z80226 Z80226 MCF7-2A 77 0.36 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) 4.41 6.03 -28.88 4 5 1 80 373.432 4 ↓
Mid Mid (pH 6-8) 4.41 5.56 -11.58 3 5 0 79 372.424 4 ↓

Parameters Provided:

ring.id = 222349
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 222349 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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