UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-(3-thienyl)ethanamine (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) 2.23 5.85 -46.37 3 2 1 31 273.425 3 ↓
Hi High (pH 8-9.5) 2.23 7.41 -33.38 3 2 1 30 273.425 3 ↓
Hi High (pH 8-9.5) 2.23 5.77 -3.39 2 2 0 29 272.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-(3-thienyl)ethanamine (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) 2.23 6.67 -42.75 3 2 1 31 273.425 3 ↓
Hi High (pH 8-9.5) 2.23 5.39 -3.33 2 2 0 29 272.417 3 ↓
Hi High (pH 8-9.5) 2.23 8.01 -30.15 3 2 1 30 273.425 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(3-thienyl)butan-2-amine (1R,2S)-1-(1,3,4,5-tetrahydro-2-…

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) 3.16 6.87 -45.23 3 2 1 31 301.479 4 ↓
Hi High (pH 8-9.5) 3.16 9.19 -33.56 3 2 1 30 301.479 4 ↓
Hi High (pH 8-9.5) 3.16 6.69 -3.37 2 2 0 29 300.471 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(3-thienyl)butan-2-amine (1R,2R)-1-(1,3,4,5-tetrahydro-2-…

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) 3.16 7.88 -44.09 3 2 1 31 301.479 4 ↓
Hi High (pH 8-9.5) 3.16 7.59 -1.83 2 2 0 29 300.471 4 ↓
Hi High (pH 8-9.5) 3.16 9.27 -30.5 3 2 1 30 301.479 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(3-thienyl)butan-2-amine (1S,2S)-1-(1,3,4,5-tetrahydro-2-…

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) 3.16 7.19 -43.11 3 2 1 31 301.479 4 ↓
Hi High (pH 8-9.5) 3.16 8.94 -33.04 3 2 1 30 301.479 4 ↓
Hi High (pH 8-9.5) 3.16 6.47 -2.73 2 2 0 29 300.471 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(3-thienyl)butan-2-amine (1S,2R)-1-(1,3,4,5-tetrahydro-2-…

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) 3.16 7.89 -39.37 3 2 1 31 301.479 4 ↓
Hi High (pH 8-9.5) 3.16 9.12 -31.03 3 2 1 30 301.479 4 ↓
Hi High (pH 8-9.5) 3.16 7.49 -1.48 2 2 0 29 300.471 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(3-thienyl)propan-2-amine (1R,2S)-1-(1,3,4,5-tetrahydro-2-…

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) 2.63 6.1 -46.2 3 2 1 31 287.452 3 ↓
Hi High (pH 8-9.5) 2.63 8.4 -32.96 3 2 1 30 287.452 3 ↓
Hi High (pH 8-9.5) 2.63 5.8 -2.88 2 2 0 29 286.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(3-thienyl)propan-2-amine (1R,2R)-1-(1,3,4,5-tetrahydro-2-…

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) 2.63 7.01 -44.58 3 2 1 31 287.452 3 ↓
Hi High (pH 8-9.5) 2.63 6.69 -2.05 2 2 0 29 286.444 3 ↓
Hi High (pH 8-9.5) 2.63 8.19 -32.75 3 2 1 30 287.452 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(3-thienyl)propan-2-amine (1S,2S)-1-(1,3,4,5-tetrahydro-2-…

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) 2.63 6.28 -44.03 3 2 1 31 287.452 3 ↓
Hi High (pH 8-9.5) 2.63 8.09 -32.61 3 2 1 30 287.452 3 ↓
Hi High (pH 8-9.5) 2.63 5.93 -2.53 2 2 0 29 286.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1-(3-thienyl)propan-2-amine (1S,2R)-1-(1,3,4,5-tetrahydro-2-…

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) 2.63 7.01 -40.05 3 2 1 31 287.452 3 ↓
Hi High (pH 8-9.5) 2.63 6.66 -1.66 2 2 0 29 286.444 3 ↓
Hi High (pH 8-9.5) 2.63 8.4 -32.92 3 2 1 30 287.452 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,5-dimethyl-3-thienyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2S)-2-(2,5-dimethyl-3-thienyl)-…

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) 2.67 8.16 -41.73 3 2 1 31 301.479 3 ↓
Hi High (pH 8-9.5) 2.67 7.36 -3.98 2 2 0 29 300.471 3 ↓
Hi High (pH 8-9.5) 2.67 9.13 -29.95 3 2 1 30 301.479 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,5-dimethyl-3-thienyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2R)-2-(2,5-dimethyl-3-thienyl)-…

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) 2.67 8.23 -41.74 3 2 1 31 301.479 3 ↓
Hi High (pH 8-9.5) 2.67 7.6 -3.05 2 2 0 29 300.471 3 ↓
Hi High (pH 8-9.5) 2.67 9.29 -29.12 3 2 1 30 301.479 3 ↓

Parameters Provided:

ring.id = 314382
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 = 314382 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=314382&filter.purchasability=annotated

Embed Link to Results