UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(1-ethylimidazol-2-yl)methyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (1S)-2-[(1-ethylimidazol-2-yl)me…

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) 4.05 11.69 -37.68 2 4 1 38 375.471 4 ↓
Hi High (pH 8-9.5) 4.05 11.25 -9.44 1 4 0 37 374.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(1-ethylimidazol-2-yl)methyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (1R)-2-[(1-ethylimidazol-2-yl)me…

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) 4.05 11.64 -36.03 2 4 1 38 375.471 4 ↓
Hi High (pH 8-9.5) 4.05 11.19 -12.42 1 4 0 37 374.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-chlorophenyl)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (1S)-1-(3-chlorophenyl)-2-[(4-me…

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) 4.32 10.54 -35.42 3 4 1 49 377.899 3 ↓
Mid Mid (pH 6-8) 4.32 10.11 -10.29 2 4 0 48 376.891 3 ↓
Lo Low (pH 4.5-6) 4.32 12.36 -115.78 4 4 2 50 378.907 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chlorophenyl)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (1R)-1-(3-chlorophenyl)-2-[(4-me…

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) 4.32 10.06 -37.5 3 4 1 49 377.899 3 ↓
Mid Mid (pH 6-8) 4.32 9.55 -10.78 2 4 0 48 376.891 3 ↓
Lo Low (pH 4.5-6) 4.32 11.95 -119.66 4 4 2 50 378.907 3 ↓

Parameters Provided:

ring.id = 22644
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 = 22644 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22644&filter.purchasability=annotated

Embed Link to Results