UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-tetrahydrothiophen-2-yl]-1H-benzimidazol-5-amine 2-[(2S)-tetrahydrothiophen-2-yl]…

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) 1.47 4.19 -7.32 3 3 0 55 219.313 1 ↓
Lo Low (pH 4.5-6) 1.47 4.58 -25.45 4 3 1 56 220.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-tetrahydrothiophen-2-yl]-1H-benzimidazol-5-amine 2-[(2R)-tetrahydrothiophen-2-yl]…

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) 1.47 4.14 -9.78 3 3 0 55 219.313 1 ↓
Lo Low (pH 4.5-6) 1.47 4.64 -24.54 4 3 1 56 220.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-tetrahydrothiophen-2-yl]-3H-benzimidazol-4-amine 2-[(2S)-tetrahydrothiophen-2-yl]…

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) 1.85 4.19 -6.52 3 3 0 55 219.313 1 ↓
Lo Low (pH 4.5-6) 1.85 4.58 -25.67 4 3 1 56 220.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-tetrahydrothiophen-2-yl]-3H-benzimidazol-4-amine 2-[(2R)-tetrahydrothiophen-2-yl]…

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) 1.85 4.13 -8.7 3 3 0 55 219.313 1 ↓
Lo Low (pH 4.5-6) 1.85 4.66 -24.92 4 3 1 56 220.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-tetrahydrothiophen-2-yl]-1H-benzimidazole 2-[(2S)-tetrahydrothiophen-2-yl]…

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) 2.42 6.32 -6.75 1 2 0 29 204.298 1 ↓
Lo Low (pH 4.5-6) 2.42 6.74 -25.39 2 2 1 30 205.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-tetrahydrothiophen-2-yl]-1H-benzimidazole 2-[(2R)-tetrahydrothiophen-2-yl]…

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) 2.42 6.26 -9.43 1 2 0 29 204.298 1 ↓
Lo Low (pH 4.5-6) 2.42 6.79 -25.32 2 2 1 30 205.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dimethyl-2-[(2S)-tetrahydrothiophen-2-yl]-1H-benzimidazole 5,6-dimethyl-2-[(2S)-tetrahydrot…

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) 3.22 7.54 -6.85 1 2 0 29 232.352 1 ↓
Mid Mid (pH 6-8) 3.22 7.95 -24.89 2 2 1 30 233.36 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dimethyl-2-[(2R)-tetrahydrothiophen-2-yl]-1H-benzimidazole 5,6-dimethyl-2-[(2R)-tetrahydrot…

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) 3.22 7.49 -9.46 1 2 0 29 232.352 1 ↓
Mid Mid (pH 6-8) 3.22 8 -24.78 2 2 1 30 233.36 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-difluoro-2-[(2S)-tetrahydrothiophen-2-yl]-1H-benzimidazole 5,6-difluoro-2-[(2S)-tetrahydrot…

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) 2.65 6.44 -5.25 1 2 0 29 240.278 1 ↓
Lo Low (pH 4.5-6) 2.65 6.84 -31.67 2 2 1 30 241.286 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-difluoro-2-[(2R)-tetrahydrothiophen-2-yl]-1H-benzimidazole 5,6-difluoro-2-[(2R)-tetrahydrot…

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) 2.65 6.39 -8.35 1 2 0 29 240.278 1 ↓
Lo Low (pH 4.5-6) 2.65 6.9 -31.53 2 2 1 30 241.286 1 ↓

Parameters Provided:

ring.id = 511634
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 = 511634 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=511634&filter.purchasability=annotated

Embed Link to Results