UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methanesulfonamide N-[3-(4,5-dihydro-1H-imidazol-2-…

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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) 0.56 1.84 -41.71 3 6 0 86 254.315 4 ↓
Lo Low (pH 4.5-6) 0.56 1.66 -40.18 4 6 1 84 255.323 4 ↓

Analogs

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

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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 3700 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 3700 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) 1.18 4.67 -96.13 6 4 2 66 285.189 4 ↓
Mid Mid (pH 6-8) 1.18 4.11 -51.57 5 4 1 64 284.181 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine (4R)-4-(2-aminoethyl)-N-[3-(trif…

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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 1249 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 1249 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) 1.29 4.99 -102.73 6 4 2 66 274.29 5 ↓
Mid Mid (pH 6-8) 1.29 4.49 -53.83 5 4 1 64 273.282 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-aminoethyl)-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine (4S)-4-(2-aminoethyl)-N-[3-(trif…

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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 1310 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 1310 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) 1.29 4.99 -103.83 6 4 2 66 274.29 5 ↓
Mid Mid (pH 6-8) 1.29 4.49 -57.62 5 4 1 64 273.282 4 ↓

Analogs

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

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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) 1.22 4.6 -101.85 6 4 2 66 285.189 4 ↓
Hi High (pH 8-9.5) 1.22 4.1 -53.74 5 4 1 64 284.181 3 ↓

Analogs

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

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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) 0.47 3.27 -99.58 6 5 2 75 236.319 5 ↓

Analogs

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Popular Name: (4S)-4-(2-aminoethyl)-N-(3-chlorophenyl)-4,5-dihydro-1H-imidazol-2-amine (4S)-4-(2-aminoethyl)-N-(3-chlor…

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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) 1.07 4.5 -99.1 6 4 2 66 240.738 4 ↓
Mid Mid (pH 6-8) 1.07 4 -50.48 5 4 1 64 239.73 3 ↓

Parameters Provided:

ring.id = 14523
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 = 14523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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