UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylsulfonyl-propan-1-one (2R)-1-[4-[(1-ethylpyrazol-4-yl)…

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 5.66 -61.45 1 7 1 77 343.473 5 ↓
Mid Mid (pH 6-8) -0.26 3.82 -28.21 0 7 0 76 342.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylsulfonyl-propan-1-one (2S)-1-[4-[(1-ethylpyrazol-4-yl)…

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 5.41 -63.5 1 7 1 77 343.473 5 ↓
Mid Mid (pH 6-8) -0.26 3.57 -28.3 0 7 0 76 342.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-ethylsulfonyl-ethanone 1-[4-[(1-ethylpyrazol-4-yl)methy…

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) -0.25 5.69 -63.54 1 7 1 77 343.473 6 ↓
Mid Mid (pH 6-8) -0.25 3.86 -28.9 0 7 0 76 342.465 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methoxy-ethanone 1-[4-[(1-ethylpyrazol-4-yl)methy…

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) -0.04 7.12 -49.38 1 6 1 52 281.38 5 ↓
Mid Mid (pH 6-8) -0.04 5.29 -15.75 0 6 0 51 280.372 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]but-3-enyl]acetamide N-[(1R)-1-[4-[(1-ethylpyrazol-4-…

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) 0.03 7.02 -48.64 2 7 1 72 348.471 7 ↓
Mid Mid (pH 6-8) 0.03 6.55 -19.73 1 7 0 70 347.463 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]but-3-enyl]acetamide N-[(1S)-1-[4-[(1-ethylpyrazol-4-…

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) 0.03 7.11 -49.69 2 7 1 72 348.471 7 ↓
Mid Mid (pH 6-8) 0.03 6.55 -21.21 1 7 0 70 347.463 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylsulfanyl-propan-1-one (2R)-1-[4-[(1-ethylpyrazol-4-yl)…

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) 0.87 8.6 -49.16 1 5 1 43 311.475 5 ↓
Mid Mid (pH 6-8) 0.87 6.76 -14.74 0 5 0 41 310.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylsulfanyl-propan-1-one (2S)-1-[4-[(1-ethylpyrazol-4-yl)…

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) 0.87 8.57 -49.99 1 5 1 43 311.475 5 ↓
Mid Mid (pH 6-8) 0.87 6.72 -14.69 0 5 0 41 310.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[(1-isopropylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylsulfanyl-propan-1-one (2R)-1-[4-[(1-isopropylpyrazol-4…

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) 1.23 9.12 -47.97 1 5 1 43 325.502 5 ↓
Mid Mid (pH 6-8) 1.23 7.23 -14.47 0 5 0 41 324.494 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[(1-isopropylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylsulfanyl-propan-1-one (2S)-1-[4-[(1-isopropylpyrazol-4…

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) 1.23 9.07 -49.61 1 5 1 43 325.502 5 ↓
Mid Mid (pH 6-8) 1.23 7.17 -14.36 0 5 0 41 324.494 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone 2-methoxy-1-[4-[(1-methylpyrazol…

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) -0.41 6.26 -49.32 1 6 1 52 267.353 4 ↓
Mid Mid (pH 6-8) -0.41 4.41 -15.86 0 6 0 51 266.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylsulfanyl-ethanone 1-[4-[(1-ethylpyrazol-4-yl)methy…

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) 0.50 8.2 -48.94 1 5 1 43 297.448 5 ↓
Mid Mid (pH 6-8) 0.50 6.36 -14.7 0 5 0 41 296.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone 1-[4-[(1-methylpyrazol-4-yl)meth…

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) 0.51 7.67 -54.14 1 6 1 52 335.35 6 ↓
Mid Mid (pH 6-8) 0.51 5.82 -19.34 0 6 0 51 334.342 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one 1-[4-[(1-methylpyrazol-4-yl)meth…

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) 0.23 6.03 -47.55 2 6 1 55 348.393 7 ↓
Hi High (pH 8-9.5) 0.23 4.19 -12.58 1 6 0 53 347.385 7 ↓
Mid Mid (pH 6-8) 0.23 7.38 -106.12 3 6 2 59 349.401 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropylsulfonyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone 2-isopropylsulfonyl-1-[4-[(1-met…

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 5.42 -63.73 1 7 1 77 343.473 5 ↓
Mid Mid (pH 6-8) -0.26 3.53 -28.56 0 7 0 76 342.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]butyl]acetamide N-[(1S)-1-[4-[(1-methylpyrazol-4…

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) 0.17 6.4 -49.6 2 7 1 72 336.46 6 ↓
Mid Mid (pH 6-8) 0.17 4.49 -12.39 1 7 0 70 335.452 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]butyl]acetamide N-[(1R)-1-[4-[(1-methylpyrazol-4…

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) 0.17 6.35 -47.96 2 7 1 72 336.46 6 ↓
Mid Mid (pH 6-8) 0.17 4.44 -12.91 1 7 0 70 335.452 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]but-3-enyl]acetamide N-[(1S)-1-[4-[(1-methylpyrazol-4…

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) -0.35 6.24 -49.71 2 7 1 72 334.444 6 ↓
Mid Mid (pH 6-8) -0.35 4.35 -12.25 1 7 0 70 333.436 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]but-3-enyl]acetamide N-[(1R)-1-[4-[(1-methylpyrazol-4…

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) -0.35 6.14 -48.77 2 7 1 72 334.444 6 ↓
Mid Mid (pH 6-8) -0.35 4.24 -13.31 1 7 0 70 333.436 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1-isopropylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methoxy-ethanone 1-[4-[(1-isopropylpyrazol-4-yl)m…

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) 0.32 7.64 -48.74 1 6 1 52 295.407 5 ↓
Mid Mid (pH 6-8) 0.32 5.8 -15.31 0 6 0 51 294.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one 1-[4-[(1-methylpyrazol-4-yl)meth…

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) 0.78 7.36 -47.34 1 6 1 52 349.377 7 ↓
Mid Mid (pH 6-8) 0.78 5.53 -12.42 0 6 0 51 348.369 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(dimethylamino)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]pentan-1-one 5-(dimethylamino)-1-[4-[(1-methy…

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) 0.68 9.72 -90.98 2 6 2 47 323.485 7 ↓
Mid Mid (pH 6-8) 0.68 7.88 -45.28 1 6 1 46 322.477 7 ↓

Parameters Provided:

ring.id = 270662
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 = 270662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=270662&filter.purchasability=annotated

Embed Link to Results