UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(4R)-4-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-6-methyl-pyridin-2-amine N-[(4R)-4-(2-aminoethyl)-4,5-dih…

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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 8509 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 8509 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) -0.43 4.58 -94.55 6 5 2 79 221.308 4 ↓
Mid Mid (pH 6-8) -0.43 4.07 -53.07 5 5 1 77 220.3 3 ↓
Mid Mid (pH 6-8) -0.43 3.48 -88.12 6 5 2 78 221.308 3 ↓

Analogs

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Popular Name: N-[(4S)-4-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-6-methyl-pyridin-2-amine N-[(4S)-4-(2-aminoethyl)-4,5-dih…

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 7781 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 7781 0.45 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) -0.43 4.58 -94.3 6 5 2 79 221.308 4 ↓
Mid Mid (pH 6-8) -0.43 3.48 -90.12 6 5 2 78 221.308 3 ↓
Mid Mid (pH 6-8) -0.43 4.07 -52.21 5 5 1 77 220.3 3 ↓

Parameters Provided:

ring.id = 484670
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 = 484670 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=484670&filter.purchasability=annotated

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