UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]-N'-(2-thienylmethyl)ethane-1,2-diamine N-methyl-N-[[(2S)-tetrahydropyra…

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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 6.15 -34.55 2 3 1 26 269.434 7 ↓
Hi High (pH 8-9.5) 2.31 3.83 -3.27 1 3 0 24 268.426 7 ↓
Lo Low (pH 4.5-6) 2.31 5.18 -39.97 2 3 1 29 269.434 7 ↓

Analogs

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Popular Name: N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]-N'-(2-thienylmethyl)ethane-1,2-diamine N-methyl-N-[[(2R)-tetrahydropyra…

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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 6.2 -34.58 2 3 1 26 269.434 7 ↓
Hi High (pH 8-9.5) 2.31 3.77 -3.32 1 3 0 24 268.426 7 ↓
Lo Low (pH 4.5-6) 2.31 5.12 -39.96 2 3 1 29 269.434 7 ↓

Analogs

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Popular Name: N'-methyl-N-[(3-methyl-2-thienyl)methyl]-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N'-methyl-N-[(3-methyl-2-thienyl…

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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) 2.68 6.7 -35.87 2 3 1 26 283.461 7 ↓
Hi High (pH 8-9.5) 2.68 4.4 -3.83 1 3 0 24 282.453 7 ↓
Lo Low (pH 4.5-6) 2.68 5.76 -39.94 2 3 1 29 283.461 7 ↓

Analogs

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Popular Name: N'-methyl-N-[(3-methyl-2-thienyl)methyl]-N'-[[(2R)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N'-methyl-N-[(3-methyl-2-thienyl…

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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) 2.68 6.75 -34.92 2 3 1 26 283.461 7 ↓
Hi High (pH 8-9.5) 2.68 4.37 -3.61 1 3 0 24 282.453 7 ↓
Lo Low (pH 4.5-6) 2.68 8.12 -116.73 3 3 2 30 284.469 7 ↓

Analogs

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Popular Name: N'-[(5-chloro-2-thienyl)methyl]-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N'-[(5-chloro-2-thienyl)methyl]-…

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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) 3.11 6.78 -36.08 2 3 1 26 303.879 7 ↓
Hi High (pH 8-9.5) 3.11 4.45 -2.88 1 3 0 24 302.871 7 ↓
Lo Low (pH 4.5-6) 3.11 5.8 -44.09 2 3 1 29 303.879 7 ↓

Analogs

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Popular Name: N'-[(5-chloro-2-thienyl)methyl]-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N'-[(5-chloro-2-thienyl)methyl]-…

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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) 3.11 6.82 -36.01 2 3 1 26 303.879 7 ↓
Hi High (pH 8-9.5) 3.11 4.39 -2.87 1 3 0 24 302.871 7 ↓
Lo Low (pH 4.5-6) 3.11 5.74 -44.13 2 3 1 29 303.879 7 ↓

Analogs

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Popular Name: N'-methyl-N-[(5-methyl-2-thienyl)methyl]-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N'-methyl-N-[(5-methyl-2-thienyl…

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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) 2.53 6.98 -35.35 2 3 1 26 283.461 7 ↓
Hi High (pH 8-9.5) 2.53 4.67 -3.91 1 3 0 24 282.453 7 ↓
Lo Low (pH 4.5-6) 2.53 6.02 -39.89 2 3 1 29 283.461 7 ↓

Analogs

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Popular Name: N'-methyl-N-[(5-methyl-2-thienyl)methyl]-N'-[[(2R)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N'-methyl-N-[(5-methyl-2-thienyl…

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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) 2.53 7.03 -34.6 2 3 1 26 283.461 7 ↓
Hi High (pH 8-9.5) 2.53 4.64 -3.66 1 3 0 24 282.453 7 ↓
Lo Low (pH 4.5-6) 2.53 8.38 -115.65 3 3 2 30 284.469 7 ↓

Analogs

42254266
42254266
42254270
42254270

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Popular Name: N'-[(4-bromo-2-thienyl)methyl]-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N'-[(4-bromo-2-thienyl)methyl]-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) 3.04 6.76 -35.65 2 3 1 26 348.33 7 ↓
Hi High (pH 8-9.5) 3.04 4.44 -3.11 1 3 0 24 347.322 7 ↓
Lo Low (pH 4.5-6) 3.04 5.79 -42.78 2 3 1 29 348.33 7 ↓

Analogs

42254266
42254266
42254270
42254270

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(4-bromo-2-thienyl)methyl]-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N'-[(4-bromo-2-thienyl)methyl]-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) 3.04 6.81 -35.88 2 3 1 26 348.33 7 ↓
Hi High (pH 8-9.5) 3.04 4.38 -3.29 1 3 0 24 347.322 7 ↓
Lo Low (pH 4.5-6) 3.04 5.73 -42.99 2 3 1 29 348.33 7 ↓

Analogs

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Popular Name: N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]-N-[(1S)-1-(2-thienyl)ethyl]ethane-1,2-diamine N'-methyl-N'-[[(2S)-tetrahydropy…

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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) 2.86 6.81 -34.68 2 3 1 26 283.461 7 ↓
Mid Mid (pH 6-8) 2.86 4.5 -3.07 1 3 0 24 282.453 7 ↓
Mid Mid (pH 6-8) 2.86 5.7 -37.01 2 3 1 29 283.461 7 ↓

Analogs

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Popular Name: N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]-N-[(1R)-1-(2-thienyl)ethyl]ethane-1,2-diamine N'-methyl-N'-[[(2S)-tetrahydropy…

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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) 2.86 6.84 -35.85 2 3 1 26 283.461 7 ↓
Mid Mid (pH 6-8) 2.86 4.54 -3.54 1 3 0 24 282.453 7 ↓
Mid Mid (pH 6-8) 2.86 5.7 -36.9 2 3 1 29 283.461 7 ↓

Analogs

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Popular Name: (2S)-N2-methyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]-N1-(2-thienylmethyl)propane-1,2-diamine (2S)-N2-methyl-N2-[[(2S)-tetrahy…

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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) 2.63 6.76 -32.1 2 3 1 26 283.461 7 ↓
Hi High (pH 8-9.5) 2.63 4.9 -3.1 1 3 0 24 282.453 7 ↓
Lo Low (pH 4.5-6) 2.63 6.27 -36.75 2 3 1 29 283.461 7 ↓

Analogs

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Popular Name: (2R)-N2-methyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]-N1-(2-thienylmethyl)propane-1,2-diamine (2R)-N2-methyl-N2-[[(2S)-tetrahy…

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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) 2.63 7.18 -30.45 2 3 1 26 283.461 7 ↓
Hi High (pH 8-9.5) 2.63 4.82 -2.76 1 3 0 24 282.453 7 ↓
Lo Low (pH 4.5-6) 2.63 8.46 -119.54 3 3 2 30 284.469 7 ↓

Parameters Provided:

ring.id = 55824
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 = 55824 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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