UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19504367
19504367
19504366
19504366
36190003
36190003

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methan [(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-…

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 5.94 -37.62 2 4 1 40 292.447 3 ↓
Mid Mid (pH 6-8) 3.00 8.14 -98.86 3 4 2 41 293.455 3 ↓

Analogs

19504367
19504367
19504366
19504366
36190003
36190003

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methan [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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 6.04 -34.73 2 4 1 40 292.447 3 ↓
Mid Mid (pH 6-8) 3.00 8.25 -96.43 3 4 2 41 293.455 3 ↓

Analogs

19504367
19504367
19504366
19504366
36190003
36190003

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methan [(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-…

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 6.18 -38.54 2 4 1 40 292.447 3 ↓
Mid Mid (pH 6-8) 3.00 8.38 -99.16 3 4 2 41 293.455 3 ↓

Analogs

19504367
19504367
19504366
19504366
36190003
36190003

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methan [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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 5.95 -37.07 2 4 1 40 292.447 3 ↓
Mid Mid (pH 6-8) 3.00 8.16 -98.38 3 4 2 41 293.455 3 ↓

Parameters Provided:

ring.id = 577639
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 = 577639 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=577639&filter.purchasability=annotated

Embed Link to Results