UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [hydroxy-trimethyl-oxo-phenyl-(3-pyridyl)BLAHyl] [hydroxy-trimethyl-oxo-phenyl-(3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 120 0.23 Binding ≤ 1μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 120 0.23 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 12.14 -12.62 1 9 0 117 587.669 4 ↓
Lo Low (pH 4.5-6) 4.90 12.61 -48.46 2 9 1 119 588.677 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [hydroxy-trimethyl-oxo-phenyl-(3-pyridyl)BLAHyl] [hydroxy-trimethyl-oxo-phenyl-(3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 120 0.23 Binding ≤ 1μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 120 0.23 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 12.14 -12.8 1 9 0 117 587.669 4 ↓
Lo Low (pH 4.5-6) 4.90 12.61 -48.79 2 9 1 119 588.677 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [hydroxy-trimethyl-oxo-phenyl-(3-pyridyl)BLAHyl] [hydroxy-trimethyl-oxo-phenyl-(3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 12.57 -12.85 1 9 0 117 587.669 4 ↓
Lo Low (pH 4.5-6) 4.90 13.04 -48.85 2 9 1 119 588.677 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [hydroxy-trimethyl-oxo-phenyl-(3-pyridyl)BLAHyl] [hydroxy-trimethyl-oxo-phenyl-(3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 12.49 -13.56 1 9 0 117 587.669 4 ↓
Lo Low (pH 4.5-6) 4.90 12.96 -49.64 2 9 1 119 588.677 4 ↓

Parameters Provided:

ring.id = 89010
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 = 89010 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89010&filter.purchasability=annotated

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