UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

70614469
70614469
70614470
70614470

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Popular Name: 1H-indole-1-ethanamine, 2,3-dihydro-N-[(tetrahydro-2-furanyl)methyl]- 1H-indole-1-ethanamine, 2,3-dihy…

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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) 1.84 6.99 -40.02 2 3 1 29 247.362 5 ↓
Hi High (pH 8-9.5) 1.84 5.56 -5.36 1 3 0 24 246.354 5 ↓

Analogs

70614469
70614469
70614470
70614470

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Popular Name: 1H-indole-1-ethanamine, 2,3-dihydro-N-[(tetrahydro-2-furanyl)methyl]- 1H-indole-1-ethanamine, 2,3-dihy…

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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) 1.84 7 -39.86 2 3 1 29 247.362 5 ↓
Hi High (pH 8-9.5) 1.84 5.66 -4.05 1 3 0 24 246.354 5 ↓

Analogs

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Popular Name: (1S)-N-(2-indolin-1-ylethyl)-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1S)-N-(2-indolin-1-ylethyl)-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) 2.52 7.72 -39.24 2 3 1 29 261.389 5 ↓
Hi High (pH 8-9.5) 2.52 6.45 -4.2 1 3 0 24 260.381 5 ↓

Analogs

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Popular Name: (1R)-N-(2-indolin-1-ylethyl)-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1R)-N-(2-indolin-1-ylethyl)-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) 2.52 7.42 -38.57 2 3 1 29 261.389 5 ↓
Hi High (pH 8-9.5) 2.52 6.23 -3.9 1 3 0 24 260.381 5 ↓

Analogs

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Popular Name: (1S)-N-(2-indolin-1-ylethyl)-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1S)-N-(2-indolin-1-ylethyl)-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) 2.52 7.45 -38.55 2 3 1 29 261.389 5 ↓
Hi High (pH 8-9.5) 2.52 6.21 -4.27 1 3 0 24 260.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(2-indolin-1-ylethyl)-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1R)-N-(2-indolin-1-ylethyl)-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) 2.52 7.68 -39.06 2 3 1 29 261.389 5 ↓
Hi High (pH 8-9.5) 2.52 6.8 -3.45 1 3 0 24 260.381 5 ↓

Analogs

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Popular Name: 2-[(2R)-2-methylindolin-1-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine 2-[(2R)-2-methylindolin-1-yl]-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) 2.17 7.54 -39.65 2 3 1 29 261.389 5 ↓
Hi High (pH 8-9.5) 2.17 6.11 -4.52 1 3 0 24 260.381 5 ↓

Analogs

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Popular Name: 2-[(2S)-2-methylindolin-1-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine 2-[(2S)-2-methylindolin-1-yl]-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) 2.17 7.63 -39.77 2 3 1 29 261.389 5 ↓
Hi High (pH 8-9.5) 2.17 6.2 -4.56 1 3 0 24 260.381 5 ↓

Analogs

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Popular Name: 2-[(2R)-2-methylindolin-1-yl]-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine 2-[(2R)-2-methylindolin-1-yl]-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) 2.85 8.26 -39.52 2 3 1 29 275.416 5 ↓
Hi High (pH 8-9.5) 2.85 7.29 -3.27 1 3 0 24 274.408 5 ↓

Analogs

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Popular Name: 2-[(2S)-2-methylindolin-1-yl]-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine 2-[(2S)-2-methylindolin-1-yl]-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) 2.85 8.36 -39.71 2 3 1 29 275.416 5 ↓
Hi High (pH 8-9.5) 2.85 7.37 -3.22 1 3 0 24 274.408 5 ↓

Analogs

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Popular Name: (2S)-2-indolin-1-yl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2S)-2-indolin-1-yl-N-[[(2S)-tet…

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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) 2.17 7.77 -35.99 2 3 1 29 261.389 5 ↓
Hi High (pH 8-9.5) 2.17 6.38 -3.83 1 3 0 24 260.381 5 ↓

Analogs

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Popular Name: (2R)-2-indolin-1-yl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2R)-2-indolin-1-yl-N-[[(2S)-tet…

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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) 2.17 7.78 -37.91 2 3 1 29 261.389 5 ↓
Hi High (pH 8-9.5) 2.17 6.09 -5.43 1 3 0 24 260.381 5 ↓

Analogs

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Popular Name: (2S)-2-indolin-1-yl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2S)-2-indolin-1-yl-N-[[(2R)-tet…

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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) 2.17 7.79 -38.18 2 3 1 29 261.389 5 ↓
Hi High (pH 8-9.5) 2.17 6.46 -4.08 1 3 0 24 260.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-indolin-1-yl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2R)-2-indolin-1-yl-N-[[(2R)-tet…

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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) 2.17 7.78 -35.9 2 3 1 29 261.389 5 ↓
Hi High (pH 8-9.5) 2.17 6.19 -3.9 1 3 0 24 260.381 5 ↓

Parameters Provided:

ring.id = 47828
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 = 47828 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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