UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37282668
37282668
37282669
37282669
42477512
42477512
42477515
42477515
35011058
35011058

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Popular Name: (3R)-3-(benzofuran-2-ylmethylamino)azepan-2-one (3R)-3-(benzofuran-2-ylmethylami…

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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) 2.06 5.57 -43.79 3 4 1 59 259.329 3 ↓
Hi High (pH 8-9.5) 2.06 5.31 -8.6 2 4 0 54 258.321 3 ↓

Analogs

37282668
37282668
37282669
37282669
42477512
42477512
42477515
42477515
35011058
35011058

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(benzofuran-2-ylmethylamino)azepan-2-one (3S)-3-(benzofuran-2-ylmethylami…

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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) 2.06 5.56 -45.43 3 4 1 59 259.329 3 ↓
Hi High (pH 8-9.5) 2.06 5.2 -10.25 2 4 0 54 258.321 3 ↓

Analogs

47412854
47412854
47412855
47412855
47412856
47412856
47412857
47412857
20148951
20148951

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Popular Name: (3R)-3-[[(1S)-1-(5-bromobenzofuran-2-yl)ethyl]amino]azepan-2-one (3R)-3-[[(1S)-1-(5-bromobenzofur…

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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) 3.41 6.48 -42.19 3 4 1 59 352.252 3 ↓
Hi High (pH 8-9.5) 3.41 6.16 -7.82 2 4 0 54 351.244 3 ↓

Analogs

47412854
47412854
47412855
47412855
47412856
47412856
47412857
47412857
20148951
20148951

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-(5-bromobenzofuran-2-yl)ethyl]amino]azepan-2-one (3R)-3-[[(1R)-1-(5-bromobenzofur…

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Activity (Go SEA)

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) 3.41 6.66 -42.42 3 4 1 59 352.252 3 ↓
Hi High (pH 8-9.5) 3.41 6.49 -7.62 2 4 0 54 351.244 3 ↓

Analogs

47412854
47412854
47412855
47412855
47412856
47412856
47412857
47412857
20148951
20148951

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S)-1-(5-bromobenzofuran-2-yl)ethyl]amino]azepan-2-one (3S)-3-[[(1S)-1-(5-bromobenzofur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.41 6.66 -42.4 3 4 1 59 352.252 3 ↓
Hi High (pH 8-9.5) 3.41 6.2 -7.58 2 4 0 54 351.244 3 ↓

Analogs

47412854
47412854
47412855
47412855
47412856
47412856
47412857
47412857
20148951
20148951

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R)-1-(5-bromobenzofuran-2-yl)ethyl]amino]azepan-2-one (3S)-3-[[(1R)-1-(5-bromobenzofur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.41 6.41 -42.45 3 4 1 59 352.252 3 ↓
Hi High (pH 8-9.5) 3.41 6.42 -8.18 2 4 0 54 351.244 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-(3-methylbenzofuran-2-yl)ethyl]amino]azepan-2-one (3R)-3-[[(1R)-1-(3-methylbenzofu…

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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) 3.00 6.67 -39.43 3 4 1 59 287.383 3 ↓
Hi High (pH 8-9.5) 3.00 6.49 -8.38 2 4 0 54 286.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-1-(3-methylbenzofuran-2-yl)ethyl]amino]azepan-2-one (3R)-3-[[(1S)-1-(3-methylbenzofu…

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Activity (Go SEA)

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) 3.00 6.46 -39.15 3 4 1 59 287.383 3 ↓
Hi High (pH 8-9.5) 3.00 6.15 -8.61 2 4 0 54 286.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R)-1-(3-methylbenzofuran-2-yl)ethyl]amino]azepan-2-one (3S)-3-[[(1R)-1-(3-methylbenzofu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.00 6.41 -39.33 3 4 1 59 287.383 3 ↓
Hi High (pH 8-9.5) 3.00 6.4 -8.86 2 4 0 54 286.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S)-1-(3-methylbenzofuran-2-yl)ethyl]amino]azepan-2-one (3S)-3-[[(1S)-1-(3-methylbenzofu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.00 6.64 -39.55 3 4 1 59 287.383 3 ↓
Hi High (pH 8-9.5) 3.00 6.18 -8.45 2 4 0 54 286.375 3 ↓

Analogs

36976575
36976575
36976577
36976577

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Popular Name: (3R)-3-[(7-methoxybenzofuran-2-yl)methylamino]azepan-2-one (3R)-3-[(7-methoxybenzofuran-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) 2.07 4.84 -45.08 3 5 1 68 289.355 4 ↓
Hi High (pH 8-9.5) 2.07 4.59 -10.86 2 5 0 63 288.347 4 ↓

Analogs

36976575
36976575
36976577
36976577

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(7-methoxybenzofuran-2-yl)methylamino]azepan-2-one (3S)-3-[(7-methoxybenzofuran-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) 2.07 4.84 -47.47 3 5 1 68 289.355 4 ↓
Hi High (pH 8-9.5) 2.07 4.48 -13.03 2 5 0 63 288.347 4 ↓

Parameters Provided:

ring.id = 129069
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 = 129069 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=129069&filter.purchasability=annotated

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