UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-phenyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine (2R)-2-phenyl-N-(2-pyrrolidin-1-…

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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) 2.78 7.7 -33.81 2 2 1 16 233.379 6 ↓
Mid Mid (pH 6-8) 2.78 6.43 -42.52 2 2 1 20 233.379 6 ↓
Mid Mid (pH 6-8) 2.78 8.97 -119.51 3 2 2 21 234.387 6 ↓

Analogs

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Popular Name: (2S)-2-phenyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine (2S)-2-phenyl-N-(2-pyrrolidin-1-…

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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) 2.78 7.57 -33.95 2 2 1 16 233.379 6 ↓
Mid Mid (pH 6-8) 2.78 6.43 -42.6 2 2 1 20 233.379 6 ↓
Mid Mid (pH 6-8) 2.78 8.97 -119.47 3 2 2 21 234.387 6 ↓

Analogs

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Popular Name: (2R)-1-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propan-2-amine (2R)-1-(3,4-dimethoxyphenyl)-N-(…

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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) 2.31 7.13 -37.69 2 4 1 35 293.431 8 ↓
Mid Mid (pH 6-8) 2.31 5.74 -43.97 2 4 1 38 293.431 8 ↓
Mid Mid (pH 6-8) 2.31 8.28 -117.79 3 4 2 40 294.439 8 ↓

Analogs

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Popular Name: (2S)-1-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propan-2-amine (2S)-1-(3,4-dimethoxyphenyl)-N-(…

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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) 2.31 7.01 -36.02 2 4 1 35 293.431 8 ↓
Mid Mid (pH 6-8) 2.31 5.76 -42.62 2 4 1 38 293.431 8 ↓
Mid Mid (pH 6-8) 2.31 8.3 -117.47 3 4 2 40 294.439 8 ↓

Analogs

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Popular Name: (1S)-1-(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethylamino)ethanol (1S)-1-(4-chlorophenyl)-2-(2-pyr…

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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) 1.67 5.9 -120.88 4 3 2 41 270.804 6 ↓
Hi High (pH 8-9.5) 1.67 2.11 -3.7 2 3 0 35 268.788 6 ↓
Mid Mid (pH 6-8) 1.67 4.56 -35.35 3 3 1 37 269.796 6 ↓

Analogs

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Popular Name: (1R)-1-(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethylamino)ethanol (1R)-1-(4-chlorophenyl)-2-(2-pyr…

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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) 1.67 5.98 -120.83 4 3 2 41 270.804 6 ↓
Hi High (pH 8-9.5) 1.67 2.11 -3.84 2 3 0 35 268.788 6 ↓
Mid Mid (pH 6-8) 1.67 3.53 -44.75 3 3 1 40 269.796 6 ↓

Analogs

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Popular Name: 2-(3-chlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethanamine 2-(3-chlorophenyl)-N-methyl-N-(2…

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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 2 0.68 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 28 0.59 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 6497 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100491 Z100491 Sigma 2 Receptor 28.3 0.59 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 0.84 0.71 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 6497 0.40 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 28.3 0.59 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 0.84 0.71 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) 3.23 8.55 -33.27 1 2 1 8 267.824 6 ↓
Hi High (pH 8-9.5) 3.23 6.1 -2.48 0 2 0 6 266.816 6 ↓
Mid Mid (pH 6-8) 3.23 8.38 -40.36 1 2 1 8 267.824 6 ↓

Analogs

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Popular Name: (1S)-1-(2-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)ethanol (1S)-1-(2-fluorophenyl)-2-(2-pyr…

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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) 1.11 5.47 -113.29 4 3 2 41 254.349 6 ↓
Hi High (pH 8-9.5) 1.11 1.69 -5.21 2 3 0 35 252.333 6 ↓
Mid Mid (pH 6-8) 1.11 4.14 -34.53 3 3 1 37 253.341 6 ↓

Analogs

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Popular Name: (1R)-1-(2-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)ethanol (1R)-1-(2-fluorophenyl)-2-(2-pyr…

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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) 1.11 5.53 -113.29 4 3 2 41 254.349 6 ↓
Hi High (pH 8-9.5) 1.11 1.67 -4.58 2 3 0 35 252.333 6 ↓
Mid Mid (pH 6-8) 1.11 4.12 -34.01 3 3 1 37 253.341 6 ↓

Analogs

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Popular Name: (2R)-2-amino-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-phenyl-propan-1-ol (2R)-2-amino-3-[methyl(2-pyrroli…

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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) 1.21 3.26 -92.91 5 4 2 56 279.428 7 ↓
Hi High (pH 8-9.5) 1.21 3.44 -33.38 4 4 1 54 278.42 7 ↓

Analogs

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Popular Name: (2S)-2-amino-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-phenyl-propan-1-ol (2S)-2-amino-3-[methyl(2-pyrroli…

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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) 1.21 3.03 -91.99 5 4 2 56 279.428 7 ↓
Hi High (pH 8-9.5) 1.21 2.78 -29.87 4 4 1 54 278.42 7 ↓

Analogs

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Popular Name: (2S)-2-(methylamino)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-phenyl-propan-1-ol (2S)-2-(methylamino)-3-[methyl(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) 1.58 6.22 -94.69 4 4 2 45 293.455 8 ↓
Hi High (pH 8-9.5) 1.58 5.1 -34.74 3 4 1 40 292.447 8 ↓

Analogs

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Popular Name: (2R)-2-(methylamino)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-phenyl-propan-1-ol (2R)-2-(methylamino)-3-[methyl(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) 1.58 6.27 -96.29 4 4 2 45 293.455 8 ↓
Hi High (pH 8-9.5) 1.58 4.23 -32.9 3 4 1 40 292.447 8 ↓

Analogs

44686667
44686667
44686669
44686669
44686670
44686670
44686672
44686672

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Popular Name: (2S)-1-(2-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propan-2-amine (2S)-1-(2-methoxyphenyl)-N-(2-py…

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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) 2.67 8.39 -107.96 3 3 2 30 264.413 7 ↓
Mid Mid (pH 6-8) 2.67 5.95 -34.79 2 3 1 29 263.405 7 ↓
Mid Mid (pH 6-8) 2.67 7.23 -31.98 2 3 1 26 263.405 7 ↓

Analogs

44686667
44686667
44686669
44686669
44686670
44686670
44686672
44686672

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propan-2-amine (2R)-1-(2-methoxyphenyl)-N-(2-py…

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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) 2.67 8.91 -102.87 3 3 2 30 264.413 7 ↓
Mid Mid (pH 6-8) 2.67 6.47 -30.89 2 3 1 29 263.405 7 ↓
Mid Mid (pH 6-8) 2.67 8.08 -32.04 2 3 1 26 263.405 7 ↓

Parameters Provided:

ring.id = 24809
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 = 24809 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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