UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(1S,2R)-2-methylcyclopropyl]methanone (6-bromo-1,3,4,5-tetrahydropyrid…

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) 3.73 8.65 -10.33 1 3 0 36 333.229 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(1S,2S)-2-methylcyclopropyl]methanone (6-bromo-1,3,4,5-tetrahydropyrid…

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) 3.73 8.61 -11.1 1 3 0 36 333.229 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(1R,2R)-2-methylcyclopropyl]methanone (6-bromo-1,3,4,5-tetrahydropyrid…

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) 3.73 8.6 -11.14 1 3 0 36 333.229 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(1R,2S)-2-methylcyclopropyl]methanone (6-bromo-1,3,4,5-tetrahydropyrid…

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) 3.73 8.64 -10.43 1 3 0 36 333.229 1 ↓

Analogs

25548958
25548958
25549016
25549016

Draw Identity 99% 90% 80% 70%

Popular Name: (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclopropyl-methanone (6-bromo-1,3,4,5-tetrahydropyrid…

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) 3.12 7.91 -11.44 1 3 0 36 319.202 1 ↓

Analogs

36047641
36047641
32500174
32500174

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclopropanecarboxylic (1S,2R)-2-(1,3,4,5-tetrahydropyr…

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) 1.84 7.86 -59.63 1 5 -1 76 283.307 2 ↓
Lo Low (pH 4.5-6) 1.84 5.92 -19.93 2 5 0 73 284.315 2 ↓

Analogs

36047641
36047641
32500174
32500174

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclopropanecarboxylic (1S,2S)-2-(1,3,4,5-tetrahydropyr…

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) 1.84 7.95 -51.84 1 5 -1 76 283.307 2 ↓
Lo Low (pH 4.5-6) 1.84 5.95 -13.79 2 5 0 73 284.315 2 ↓

Analogs

36047641
36047641
32500174
32500174

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclopropanecarboxylic (1R,2R)-2-(1,3,4,5-tetrahydropyr…

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) 1.84 7.95 -51.8 1 5 -1 76 283.307 2 ↓
Lo Low (pH 4.5-6) 1.84 5.96 -13.79 2 5 0 73 284.315 2 ↓

Analogs

36047641
36047641
32500174
32500174

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclopropanecarboxylic (1R,2S)-2-(1,3,4,5-tetrahydropyr…

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) 1.84 7.82 -59.76 1 5 -1 76 283.307 2 ↓
Lo Low (pH 4.5-6) 1.84 6.18 -20.43 2 5 0 73 284.315 2 ↓

Parameters Provided:

ring.id = 550634
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 = 550634 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=550634&filter.purchasability=annotated

Embed Link to Results