UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2S,4R)-4-methyl-2-(1,4-thiazepa…

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 8.77 -38.41 1 2 1 22 242.408 2 ↓
Hi High (pH 8-9.5) 1.96 6.99 -4.6 0 2 0 20 241.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2S,4S)-4-methyl-2-(1,4-thiazepa…

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 8.55 -40.51 1 2 1 22 242.408 2 ↓
Hi High (pH 8-9.5) 1.96 6.76 -6.36 0 2 0 20 241.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2R,4R)-4-methyl-2-(1,4-thiazepa…

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 8.61 -38.69 1 2 1 22 242.408 2 ↓
Hi High (pH 8-9.5) 1.96 7.33 -4.86 0 2 0 20 241.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2R,4S)-4-methyl-2-(1,4-thiazepa…

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 8.93 -34.84 1 2 1 22 242.408 2 ↓
Hi High (pH 8-9.5) 1.96 7.41 -5.21 0 2 0 20 241.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2S,4R)-4-ethyl-2-(1,4-thiazepan…

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) 2.64 9.63 -33.43 1 2 1 22 256.435 3 ↓
Hi High (pH 8-9.5) 2.64 8.59 -4.44 0 2 0 20 255.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2S,4S)-4-ethyl-2-(1,4-thiazepan…

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) 2.64 9.19 -40.83 1 2 1 22 256.435 3 ↓
Hi High (pH 8-9.5) 2.64 7.4 -6.28 0 2 0 20 255.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2R,4R)-4-ethyl-2-(1,4-thiazepan…

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) 2.64 9.19 -40.61 1 2 1 22 256.435 3 ↓
Hi High (pH 8-9.5) 2.64 7.32 -5.98 0 2 0 20 255.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2R,4S)-4-ethyl-2-(1,4-thiazepan…

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) 2.64 9.48 -39.61 1 2 1 22 256.435 3 ↓
Hi High (pH 8-9.5) 2.64 8.18 -4.85 0 2 0 20 255.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2S,4R)-4-propyl-2-(1,4-thiazepa…

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) 3.20 10.16 -39.16 1 2 1 22 270.462 4 ↓
Hi High (pH 8-9.5) 3.20 8.38 -4.62 0 2 0 20 269.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2S,4S)-4-propyl-2-(1,4-thiazepa…

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) 3.20 9.95 -41.22 1 2 1 22 270.462 4 ↓
Hi High (pH 8-9.5) 3.20 8.16 -6.33 0 2 0 20 269.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2R,4R)-4-propyl-2-(1,4-thiazepa…

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) 3.20 10.01 -39.48 1 2 1 22 270.462 4 ↓
Hi High (pH 8-9.5) 3.20 8.61 -5.34 0 2 0 20 269.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2R,4S)-4-propyl-2-(1,4-thiazepa…

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) 3.20 10.23 -39.88 1 2 1 22 270.462 4 ↓
Hi High (pH 8-9.5) 3.20 8.93 -4.9 0 2 0 20 269.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2S,4R)-4-tert-butyl-2-(1,4-thia…

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) 3.29 10.15 -39.64 1 2 1 22 284.489 3 ↓
Hi High (pH 8-9.5) 3.29 8.38 -4.49 0 2 0 20 283.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2S,4S)-4-tert-butyl-2-(1,4-thia…

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) 3.29 10.01 -39.88 1 2 1 22 284.489 3 ↓
Hi High (pH 8-9.5) 3.29 8.63 -5.61 0 2 0 20 283.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2R,4R)-4-tert-butyl-2-(1,4-thia…

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) 3.29 10.02 -39.81 1 2 1 22 284.489 3 ↓
Hi High (pH 8-9.5) 3.29 8.62 -5.11 0 2 0 20 283.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanone (2R,4S)-4-tert-butyl-2-(1,4-thia…

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) 3.29 10.22 -40.46 1 2 1 22 284.489 3 ↓
Hi High (pH 8-9.5) 3.29 8.93 -4.81 0 2 0 20 283.481 3 ↓

Parameters Provided:

ring.id = 117173
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 = 117173 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=117173&filter.purchasability=annotated

Embed Link to Results