UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4R)-2-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-4,5-dihydro-1H-imidazol-4-yl]ethanamine 2-[(4R)-2-[(2S)-2,3-dihydro-1,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 2652 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 2652 0.43 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) 0.09 1.67 -103.93 5 5 2 72 249.314 3 ↓
Hi High (pH 8-9.5) 0.09 1.09 -42.76 4 5 1 71 248.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-2-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-4,5-dihydro-1H-imidazol-4-yl]ethanamine 2-[(4R)-2-[(2R)-2,3-dihydro-1,4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 2652 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 2652 0.43 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) 0.09 1.67 -102.72 5 5 2 72 249.314 3 ↓
Hi High (pH 8-9.5) 0.09 1.09 -44.53 4 5 1 71 248.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-2-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-4,5-dihydro-1H-imidazol-4-yl]ethanamine 2-[(4S)-2-[(2S)-2,3-dihydro-1,4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 5112 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 5112 0.41 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) 0.09 1.67 -102.72 5 5 2 72 249.314 3 ↓
Hi High (pH 8-9.5) 0.09 1.09 -44.53 4 5 1 71 248.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-2-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-4,5-dihydro-1H-imidazol-4-yl]ethanamine 2-[(4S)-2-[(2R)-2,3-dihydro-1,4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 5112 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 5112 0.41 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) 0.09 1.67 -103.91 5 5 2 72 249.314 3 ↓
Hi High (pH 8-9.5) 0.09 1.09 -42.76 4 5 1 71 248.306 3 ↓

Parameters Provided:

ring.id = 484502
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 = 484502 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=484502&filter.purchasability=annotated

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