UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11821474
11821474

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-tert-butyl-2-[(6-methyl-2-pyridyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (1S)-1-tert-butyl-2-[(6-methyl-2…

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) 4.34 11.5 -34.15 2 3 1 33 334.487 3 ↓
Mid Mid (pH 6-8) 4.34 10.35 -7.01 1 3 0 32 333.479 3 ↓
Mid Mid (pH 6-8) 4.34 10.69 -33.84 2 3 1 33 334.487 3 ↓

Analogs

11821473
11821473

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-tert-butyl-2-[(6-methyl-2-pyridyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (1R)-1-tert-butyl-2-[(6-methyl-2…

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) 4.34 11.56 -35.38 2 3 1 33 334.487 3 ↓
Mid Mid (pH 6-8) 4.34 9.95 -7.41 1 3 0 32 333.479 3 ↓
Mid Mid (pH 6-8) 4.34 10.3 -33.31 2 3 1 33 334.487 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)pyridine-3-carboxylic 2-(1,3,4,9-tetrahydropyrido[3,4-…

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) 2.31 9.29 -33.83 2 5 0 73 307.353 3 ↓
Mid Mid (pH 6-8) 2.31 7.26 -49.24 1 5 -1 72 306.345 3 ↓

Parameters Provided:

ring.id = 54156
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 = 54156 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=54156&filter.purchasability=annotated

Embed Link to Results