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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32251771
32251771
32251775
32251775

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Popular Name: 2-(3,4-dichlorophenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]ethanamine 2-(3,4-dichlorophenyl)-N-[[(2S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 16 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 16.05 0.57 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 16.05 0.57 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) 3.63 9.65 -121.38 3 2 2 21 303.277 6 ↓
Mid Mid (pH 6-8) 3.63 8.36 -34.29 2 2 1 16 302.269 6 ↓

Analogs

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Popular Name: 2-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]ethanamine 2-phenyl-N-[[(2S)-pyrrolidin-2-y…

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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) 1.73 6.51 -122.79 4 2 2 33 206.333 5 ↓
Mid Mid (pH 6-8) 1.73 5.36 -37.61 3 2 1 29 205.325 5 ↓

Analogs

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Popular Name: (2S)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-(2-methoxyphenyl)propan-2-amine (2S)-N-[[(2R)-1-ethylpyrrolidin-…

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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) 3.04 7.43 -32.82 2 3 1 29 277.432 7 ↓
Mid Mid (pH 6-8) 3.04 9.22 -106.4 3 3 2 30 278.44 7 ↓
Mid Mid (pH 6-8) 3.04 8.23 -29.59 2 3 1 26 277.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-(2-methoxyphenyl)propan-2-amine (2S)-N-[[(2S)-1-ethylpyrrolidin-…

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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) 3.04 6.25 -36.23 2 3 1 29 277.432 7 ↓
Mid Mid (pH 6-8) 3.04 8.56 -104.79 3 3 2 30 278.44 7 ↓
Mid Mid (pH 6-8) 3.04 7.55 -31.94 2 3 1 26 277.432 7 ↓

Parameters Provided:

ring.id = 62052
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 = 62052 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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