UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40767247
40767247
40587755
40587755

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Popular Name: methyl methyl

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 17 0.52 Binding ≤ 1μM
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 17 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) 2.89 7.16 -19.2 0 3 0 43 330.808 3 ↓

Analogs

40767244
40767244

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 17 0.52 Binding ≤ 1μM
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 17 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) 2.89 8.01 -16.66 0 3 0 43 330.808 3 ↓

Analogs

40767504
40767504
40587721
40587721

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 7.8 0.54 Binding ≤ 1μM
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 7.8 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) 3.40 7.57 -17.96 0 3 0 43 347.263 3 ↓

Analogs

40767501
40767501

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 7.8 0.54 Binding ≤ 1μM
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 7.8 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) 3.40 8.4 -15.75 0 3 0 43 347.263 3 ↓

Parameters Provided:

ring.id = 516729
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 = 516729 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=516729&filter.purchasability=annotated

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