UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.55 3.75 -99.95 5 4 2 63 261.369 4 ↓
Hi High (pH 8-9.5) 1.55 3.52 -41.51 4 4 1 61 260.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.55 3.47 -99.35 5 4 2 63 261.369 4 ↓
Hi High (pH 8-9.5) 1.55 2.74 -43.82 4 4 1 61 260.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 1008 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 1008 0.44 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) 1.55 3.75 -96.8 5 4 2 63 261.369 4 ↓
Hi High (pH 8-9.5) 1.55 3.52 -43.92 4 4 1 61 260.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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 1008 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 1008 0.44 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) 1.55 3.47 -101.84 5 4 2 63 261.369 4 ↓
Hi High (pH 8-9.5) 1.55 2.74 -41.72 4 4 1 61 260.361 4 ↓

Parameters Provided:

ring.id = 484472
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 = 484472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=484472&filter.purchasability=annotated

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