UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-methyl-1-piperidyl)sulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(4-methyl-1-piperidyl)sulfony…

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) 1.94 3.75 -10.56 1 5 0 53 309.435 2 ↓
Mid Mid (pH 6-8) 1.94 5.01 -46.49 2 5 1 57 310.443 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-3-methyl-1-piperidyl]sulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[[(3R)-3-methyl-1-piperidyl]su…

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) 1.94 3.75 -10.49 1 5 0 53 309.435 2 ↓
Mid Mid (pH 6-8) 1.94 5.01 -46.31 2 5 1 57 310.443 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-3-methyl-1-piperidyl]sulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[[(3S)-3-methyl-1-piperidyl]su…

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) 1.94 3.67 -10.45 1 5 0 53 309.435 2 ↓
Mid Mid (pH 6-8) 1.94 4.92 -46.05 2 5 1 57 310.443 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-piperidylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(1-piperidylsulfonyl)-2,3,4,5-…

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) 1.70 2.97 -9.84 1 5 0 53 295.408 2 ↓
Mid Mid (pH 6-8) 1.70 4.24 -46.07 2 5 1 57 296.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-2-methyl-1-piperidyl]sulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[[(2R)-2-methyl-1-piperidyl]su…

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) 2.03 3.56 -9.84 1 5 0 53 309.435 2 ↓
Mid Mid (pH 6-8) 2.03 4.81 -44.92 2 5 1 57 310.443 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-2-methyl-1-piperidyl]sulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[[(2S)-2-methyl-1-piperidyl]su…

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) 2.03 3.68 -10.16 1 5 0 53 309.435 2 ↓
Mid Mid (pH 6-8) 2.03 4.93 -45.45 2 5 1 57 310.443 2 ↓

Parameters Provided:

ring.id = 280646
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 = 280646 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=280646&filter.purchasability=annotated

Embed Link to Results