UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41060966
41060966

Draw Identity 99% 90% 80% 70%

Popular Name: N-propyl-1-thiazol-2-yl-cyclooctanamine N-propyl-1-thiazol-2-yl-cyclooct…

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) 4.22 6.94 -34.03 2 2 1 29 253.435 4 ↓
Hi High (pH 8-9.5) 4.22 6.41 -2.93 1 2 0 25 252.427 4 ↓

Analogs

41189503
41189503

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methylthiazol-2-yl)-N-propyl-cyclooctanamine 1-(4-methylthiazol-2-yl)-N-propy…

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) 4.44 8.03 -28.59 2 2 1 29 267.462 4 ↓
Hi High (pH 8-9.5) 4.44 6.87 -2.41 1 2 0 25 266.454 4 ↓

Analogs

41190079
41190079

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4,5-dimethylthiazol-2-yl)-N-propyl-cyclooctanamine 1-(4,5-dimethylthiazol-2-yl)-N-p…

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) 4.66 8.31 -31.8 2 2 1 29 281.489 4 ↓
Hi High (pH 8-9.5) 4.66 8.01 -3.6 1 2 0 25 280.481 4 ↓
Lo Low (pH 4.5-6) 4.66 9.07 -91.61 3 2 2 31 282.497 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-1-thiazol-2-yl-cyclooctanamine N-isopropyl-1-thiazol-2-yl-cyclo…

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) 4.01 6.37 -28.74 2 2 1 29 253.435 3 ↓
Hi High (pH 8-9.5) 4.01 5.27 -3.63 1 2 0 25 252.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-1-(4-methylthiazol-2-yl)cyclooctanamine N-isopropyl-1-(4-methylthiazol-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) 4.24 7.11 -31.77 2 2 1 29 267.462 3 ↓
Hi High (pH 8-9.5) 4.24 6.79 -2.07 1 2 0 25 266.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4,5-dimethylthiazol-2-yl)-N-isopropyl-cyclooctanamine 1-(4,5-dimethylthiazol-2-yl)-N-i…

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) 4.46 8.2 -27.17 2 2 1 29 281.489 3 ↓
Hi High (pH 8-9.5) 4.46 7.72 -3.36 1 2 0 25 280.481 3 ↓

Parameters Provided:

ring.id = 520588
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 = 520588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520588&filter.purchasability=annotated

Embed Link to Results