UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic 3-[9-hydroxy-7-(3-pyridyl)-3,5-d…

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) 1.31 6.34 -48.34 2 6 0 87 314.341 4 ↓
Hi High (pH 8-9.5) 1.31 4.26 -48.65 1 6 -1 86 313.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxo-propyl]urea [3-[9-hydroxy-7-(3-pyridyl)-3,5-…

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) 0.44 0.55 -23.94 4 8 0 118 356.382 4 ↓
Lo Low (pH 4.5-6) 0.44 1.01 -48.57 5 8 1 119 357.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone 1-[9-hydroxy-7-(3-pyridyl)-3,5-d…

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) 0.90 3.63 -49.81 3 6 1 79 314.365 3 ↓
Hi High (pH 8-9.5) 0.90 2.18 -13.83 2 6 0 75 313.357 3 ↓
Lo Low (pH 4.5-6) 0.90 4.09 -90.47 4 6 2 81 315.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-isopropyl-2-oxo-acetamide 2-[9-hydroxy-7-(3-pyridyl)-3,5-d…

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) 0.89 3.49 -9.63 2 7 0 92 355.394 3 ↓
Lo Low (pH 4.5-6) 0.89 3.95 -40.34 3 7 1 93 356.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxy-butan-1-one (2S)-1-[9-hydroxy-7-(3-pyridyl)-…

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) 1.96 5.61 -15.78 1 6 0 72 342.395 4 ↓
Lo Low (pH 4.5-6) 1.96 5.97 -43.47 2 6 1 73 343.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxy-butan-1-one (2R)-1-[9-hydroxy-7-(3-pyridyl)-…

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) 1.96 5.54 -16.54 1 6 0 72 342.395 4 ↓
Lo Low (pH 4.5-6) 1.96 6 -43.77 2 6 1 73 343.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-hydroxypropyl)-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-(3-hydroxypropyl)-7-(3-pyridyl…

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) 1.43 3.1 -44.36 3 5 1 67 301.366 4 ↓
Hi High (pH 8-9.5) 1.43 1.02 -10.09 2 5 0 66 300.358 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propylsulfanyl-ethanone 1-[9-hydroxy-7-(3-pyridyl)-3,5-d…

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) 2.52 7.17 -15.8 1 5 0 63 358.463 5 ↓
Lo Low (pH 4.5-6) 2.52 7.62 -42.99 2 5 1 64 359.471 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-hydroxyethyl)-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-(2-hydroxyethyl)-7-(3-pyridyl)…

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) 1.16 2.45 -40.57 3 5 1 67 287.339 3 ↓
Hi High (pH 8-9.5) 1.16 0.28 -10.13 2 5 0 66 286.331 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-isopropoxy-propan-1-one (2S)-1-[9-hydroxy-7-(3-pyridyl)-…

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) 2.20 6.52 -16.85 1 6 0 72 356.422 4 ↓
Lo Low (pH 4.5-6) 2.20 6.98 -43.59 2 6 1 73 357.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-isopropoxy-propan-1-one (2R)-1-[9-hydroxy-7-(3-pyridyl)-…

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) 2.20 6.46 -16.76 1 6 0 72 356.422 4 ↓
Lo Low (pH 4.5-6) 2.20 6.91 -44.18 2 6 1 73 357.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-propan-1-one 1-[9-hydroxy-7-(3-pyridyl)-3,5-d…

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) 2.23 5.52 -13.76 1 5 0 63 312.369 2 ↓
Lo Low (pH 4.5-6) 2.23 5.98 -41.37 2 5 1 64 313.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one 1-[9-hydroxy-7-(3-pyridyl)-3,5-d…

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) 1.99 5.02 -14.12 1 5 0 63 298.342 2 ↓
Lo Low (pH 4.5-6) 1.99 5.48 -41.93 2 5 1 64 299.35 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxo-ethyl]acetamide N-[2-[9-hydroxy-7-(3-pyridyl)-3,…

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) 0.26 2.65 -14.69 2 7 0 92 341.367 3 ↓
Lo Low (pH 4.5-6) 0.26 3.11 -44.63 3 7 1 93 342.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butoxy-1-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone 2-butoxy-1-[9-hydroxy-7-(3-pyrid…

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) 2.54 6.96 -16.86 1 6 0 72 356.422 6 ↓
Lo Low (pH 4.5-6) 2.54 7.41 -44.01 2 6 1 73 357.43 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hydroxy-1-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one 3-hydroxy-1-[9-hydroxy-7-(3-pyri…

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) 0.75 1.7 -13.11 2 6 0 83 314.341 3 ↓
Lo Low (pH 4.5-6) 0.75 2.15 -40.58 3 6 1 84 315.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxy-ethanone 1-[9-hydroxy-7-(3-pyridyl)-3,5-d…

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) 1.10 4.41 -17.08 1 6 0 72 314.341 3 ↓
Lo Low (pH 4.5-6) 1.10 4.87 -44.35 2 6 1 73 315.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-oxo-butyl]acetamide N-[4-[9-hydroxy-7-(3-pyridyl)-3,…

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) 0.80 4.14 -18.49 2 7 0 92 369.421 5 ↓
Lo Low (pH 4.5-6) 0.80 4.6 -47.74 3 7 1 93 370.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[9-hydroxy-7-(3-pyridyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]propyl]acetamide N-[(1R)-1-[9-hydroxy-7-(3-pyridy…

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) 1.12 3.9 -13.32 2 7 0 92 369.421 4 ↓
Lo Low (pH 4.5-6) 1.12 4.36 -43.14 3 7 1 93 370.429 4 ↓

Parameters Provided:

ring.id = 526176
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 = 526176 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=526176&filter.purchasability=annotated

Embed Link to Results