UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-propyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]cyclopropanamine N-[[(6R)-6-propyl-4,5,6,7-tetrah…

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) 2.73 6.52 -25.98 3 3 1 42 234.367 5 ↓
Hi High (pH 8-9.5) 2.73 5.79 -7.04 2 3 0 41 233.359 5 ↓
Mid Mid (pH 6-8) 2.73 7.07 -37.71 3 3 1 45 234.367 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6S)-6-propyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]cyclopropanamine N-[[(6S)-6-propyl-4,5,6,7-tetrah…

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) 2.73 6.46 -26.24 3 3 1 42 234.367 5 ↓
Hi High (pH 8-9.5) 2.73 5.79 -7.05 2 3 0 41 233.359 5 ↓
Mid Mid (pH 6-8) 2.73 7.07 -37.72 3 3 1 45 234.367 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]cyclopropanamine N-[[(6R)-6-(1,1-dimethylpropyl)-…

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) 3.33 6.96 -26.64 3 3 1 42 262.421 5 ↓
Mid Mid (pH 6-8) 3.33 7.57 -37.51 3 3 1 45 262.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6S)-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]cyclopropanamine N-[[(6S)-6-(1,1-dimethylpropyl)-…

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) 3.33 6.96 -26.63 3 3 1 42 262.421 5 ↓
Mid Mid (pH 6-8) 3.33 7.57 -37.58 3 3 1 45 262.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]cyclopropanamine N-[[(6R)-6-tert-butyl-4,5,6,7-te…

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) 3.00 6.53 -26.23 3 3 1 42 248.394 4 ↓
Mid Mid (pH 6-8) 3.00 7.09 -37.6 3 3 1 45 248.394 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]cyclopropanamine N-[[(6S)-6-tert-butyl-4,5,6,7-te…

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) 3.00 6.53 -26.23 3 3 1 42 248.394 4 ↓
Mid Mid (pH 6-8) 3.00 7.09 -37.7 3 3 1 45 248.394 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-isopropyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]cyclopropanamine N-[[(6R)-6-isopropyl-4,5,6,7-tet…

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) 3.17 6.18 -26.3 3 3 1 42 234.367 4 ↓
Mid Mid (pH 6-8) 3.17 6.79 -37.7 3 3 1 45 234.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6S)-6-isopropyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]cyclopropanamine N-[[(6S)-6-isopropyl-4,5,6,7-tet…

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) 3.17 6.23 -25.99 3 3 1 42 234.367 4 ↓
Mid Mid (pH 6-8) 3.17 6.79 -37.72 3 3 1 45 234.367 4 ↓

Parameters Provided:

ring.id = 324605
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 = 324605 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324605&filter.purchasability=annotated

Embed Link to Results