UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclohexanone (2S)-2-(1,3,4,5-tetrahydro-2-ben…

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) 3.21 10.43 -37.19 1 2 1 22 258.385 2 ↓
Hi High (pH 8-9.5) 3.21 9.03 -6.66 0 2 0 20 257.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclohexanone (2R)-2-(1,3,4,5-tetrahydro-2-ben…

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) 3.21 10.58 -35.18 1 2 1 22 258.385 2 ↓
Hi High (pH 8-9.5) 3.21 8.96 -6.96 0 2 0 20 257.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclohexanone (2S,4R)-4-methyl-2-(1,3,4,5-tetr…

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) 3.21 11.03 -37.46 1 2 1 22 272.412 2 ↓
Hi High (pH 8-9.5) 3.21 9.19 -4.85 0 2 0 20 271.404 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclohexanone (2S,4S)-4-methyl-2-(1,3,4,5-tetr…

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) 3.21 10.81 -41.4 1 2 1 22 272.412 2 ↓
Hi High (pH 8-9.5) 3.21 8.88 -7.23 0 2 0 20 271.404 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclohexanone (2R,4R)-4-methyl-2-(1,3,4,5-tetr…

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) 3.21 10.82 -37.01 1 2 1 22 272.412 2 ↓
Hi High (pH 8-9.5) 3.21 8.99 -4.75 0 2 0 20 271.404 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclohexanone (2R,4S)-4-methyl-2-(1,3,4,5-tetr…

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) 3.21 11.19 -35.65 1 2 1 22 272.412 2 ↓
Hi High (pH 8-9.5) 3.21 9.61 -6.63 0 2 0 20 271.404 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclohexanone (2S,4R)-4-ethyl-2-(1,3,4,5-tetra…

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) 3.90 11.83 -35.97 1 2 1 22 286.439 3 ↓
Hi High (pH 8-9.5) 3.90 10.25 -6.58 0 2 0 20 285.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclohexanone (2S,4S)-4-ethyl-2-(1,3,4,5-tetra…

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) 3.90 11.45 -41.77 1 2 1 22 286.439 3 ↓
Hi High (pH 8-9.5) 3.90 9.52 -7.17 0 2 0 20 285.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclohexanone (2R,4R)-4-ethyl-2-(1,3,4,5-tetra…

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) 3.90 11.45 -42.02 1 2 1 22 286.439 3 ↓
Hi High (pH 8-9.5) 3.90 9.54 -7.62 0 2 0 20 285.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclohexanone (2R,4S)-4-ethyl-2-(1,3,4,5-tetra…

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) 3.90 11.67 -37.86 1 2 1 22 286.439 3 ↓
Hi High (pH 8-9.5) 3.90 9.84 -4.81 0 2 0 20 285.431 3 ↓

Parameters Provided:

ring.id = 314947
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 = 314947 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=314947&filter.purchasability=annotated

Embed Link to Results