UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine (4R)-4-(2-aminoethyl)-N-(2,6-dic…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NISCH-1-E Nischarin (cluster #1 Of 4), Eukaryotic Eukaryotes 2716 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 2716 0.46 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) 1.68 4.59 -50.05 5 4 1 64 274.175 3 ↓
Lo Low (pH 4.5-6) 1.68 4.74 -93.33 6 4 2 66 275.183 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-aminoethyl)-N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine (4S)-4-(2-aminoethyl)-N-(2,6-dic…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NISCH-1-E Nischarin (cluster #1 Of 4), Eukaryotic Eukaryotes 7749 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 7749 0.42 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) 1.68 4.59 -50.01 5 4 1 64 274.175 3 ↓
Lo Low (pH 4.5-6) 1.68 4.74 -93.56 6 4 2 66 275.183 4 ↓

Analogs

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Popular Name: (4S)-4-(2-aminoethyl)-N-(2,4-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine (4S)-4-(2-aminoethyl)-N-(2,4-dic…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NISCH-1-E Nischarin (cluster #1 Of 4), Eukaryotic Eukaryotes 1482 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 1482 0.48 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) 1.70 4.66 -53.11 5 4 1 64 274.175 3 ↓
Mid Mid (pH 6-8) 1.70 5.04 -100.02 6 4 2 66 275.183 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-aminoethyl)-N-(2,6-difluorophenyl)-4,5-dihydro-1H-imidazol-2-amine (4S)-4-(2-aminoethyl)-N-(2,6-dif…

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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) 0.65 3.55 -53.13 5 4 1 64 241.265 3 ↓
Mid Mid (pH 6-8) 0.65 4.06 -93.74 6 4 2 66 242.273 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-N-(2,4-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine (4R)-4-(2-aminoethyl)-N-(2,4-dic…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NISCH-1-E Nischarin (cluster #1 Of 4), Eukaryotic Eukaryotes 6334 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 6334 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) 1.70 4.66 -56.58 5 4 1 64 274.175 3 ↓
Mid Mid (pH 6-8) 1.70 5.04 -101.32 6 4 2 66 275.183 4 ↓

Parameters Provided:

ring.id = 482194
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 = 482194 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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