UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-methoxy-1,2,4,5-tetrahydrobenzo[g][3]benzoxepin-5-amine (5R)-7-methoxy-1,2,4,5-tetrahydr…

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) 0.55 3.84 -46.82 3 3 1 46 244.314 1 ↓
Hi High (pH 8-9.5) 0.55 3.69 -5.82 2 3 0 44 243.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-methoxy-1,2,4,5-tetrahydrobenzo[g][3]benzoxepin-5-amine (5S)-7-methoxy-1,2,4,5-tetrahydr…

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) 0.55 3.86 -46.77 3 3 1 46 244.314 1 ↓
Hi High (pH 8-9.5) 0.55 3.68 -6.04 2 3 0 44 243.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-methoxy-N-methyl-1,2,4,5-tetrahydrobenzo[i][3]benzoxepin-5-amine (5S)-7-methoxy-N-methyl-1,2,4,5-…

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) 2.80 5.61 -40.99 2 3 1 35 258.341 2 ↓
Hi High (pH 8-9.5) 2.80 4.88 -5.24 1 3 0 30 257.333 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-methoxy-N-methyl-1,2,4,5-tetrahydrobenzo[i][3]benzoxepin-5-amine (5R)-7-methoxy-N-methyl-1,2,4,5-…

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) 2.80 5.61 -41.01 2 3 1 35 258.341 2 ↓
Hi High (pH 8-9.5) 2.80 4.8 -5.54 1 3 0 30 257.333 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-ethyl-7-methoxy-1,2,4,5-tetrahydrobenzo[i][3]benzoxepin-5-amine (5S)-N-ethyl-7-methoxy-1,2,4,5-t…

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) 3.18 6.46 -39.45 2 3 1 35 272.368 3 ↓
Hi High (pH 8-9.5) 3.18 5.77 -5.01 1 3 0 30 271.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-ethyl-7-methoxy-1,2,4,5-tetrahydrobenzo[i][3]benzoxepin-5-amine (5R)-N-ethyl-7-methoxy-1,2,4,5-t…

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) 3.18 6.46 -39.44 2 3 1 35 272.368 3 ↓
Hi High (pH 8-9.5) 3.18 5.7 -5.3 1 3 0 30 271.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-methoxy-N-propyl-1,2,4,5-tetrahydrobenzo[i][3]benzoxepin-5-amine (5S)-7-methoxy-N-propyl-1,2,4,5-…

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) 3.68 7.21 -40.04 2 3 1 35 286.395 4 ↓
Hi High (pH 8-9.5) 3.68 6.53 -4.91 1 3 0 30 285.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-methoxy-N-propyl-1,2,4,5-tetrahydrobenzo[i][3]benzoxepin-5-amine (5R)-7-methoxy-N-propyl-1,2,4,5-…

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) 3.68 7.21 -40.07 2 3 1 35 286.395 4 ↓
Hi High (pH 8-9.5) 3.68 6.45 -5.19 1 3 0 30 285.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-methoxy-1,2,4,5-tetrahydrobenzo[g][3]benzoxepin-5-ol (5R)-7-methoxy-1,2,4,5-tetrahydr…

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) 2.25 4.14 -7.26 1 3 0 39 244.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-methoxy-1,2,4,5-tetrahydrobenzo[g][3]benzoxepin-5-ol (5S)-7-methoxy-1,2,4,5-tetrahydr…

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) 2.25 4.15 -7.27 1 3 0 39 244.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-chloro-7-methoxy-1,2,4,5-tetrahydrobenzo[g][3]benzoxepine (5R)-5-chloro-7-methoxy-1,2,4,5-…

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) 3.62 6.97 -5.86 0 2 0 18 262.736 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-chloro-7-methoxy-1,2,4,5-tetrahydrobenzo[g][3]benzoxepine (5S)-5-chloro-7-methoxy-1,2,4,5-…

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) 3.62 6.96 -5.84 0 2 0 18 262.736 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-bromo-7-methoxy-1,2,4,5-tetrahydrobenzo[g][3]benzoxepine (5R)-5-bromo-7-methoxy-1,2,4,5-t…

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) 3.75 7.07 -5.58 0 2 0 18 307.187 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-bromo-7-methoxy-1,2,4,5-tetrahydrobenzo[g][3]benzoxepine (5S)-5-bromo-7-methoxy-1,2,4,5-t…

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) 3.75 6.99 -5.41 0 2 0 18 307.187 1 ↓

Parameters Provided:

ring.id = 151530
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 = 151530 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151530&filter.purchasability=annotated

Embed Link to Results