UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36543706
36543706

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'S,4'S)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-2-carbonyl)spiro[indoline-3,2'-pyrr (3S,3'S,4'S)-5-methoxy-1'-methyl…

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) 3.23 8.36 -14.12 1 9 0 117 458.474 5 ↓

Analogs

36542239
36542239
35808502
35808502
35808504
35808504

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'S,4'S)-1'-methyl-4'-(4-nitrophenyl)-3'-(pyridine-2-carbonyl)spiro[indoline-3,2'-pyrrolidine]-2 (3S,3'S,4'S)-1'-methyl-4'-(4-nit…

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) 3.22 9.06 -15.68 1 8 0 108 428.448 4 ↓

Analogs

13607166
13607166
36331976
36331976

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'S,4'R)-1'-methyl-4'-(4-nitrophenyl)-3'-(pyridine-2-carbonyl)spiro[indoline-3,2'-pyrrolidine]-2 (3S,3'S,4'R)-1'-methyl-4'-(4-nit…

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) 3.22 9.11 -18.04 1 8 0 108 428.448 4 ↓

Analogs

13606950
13606950
17045143
17045143
17045146
17045146
20573531
20573531

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'S,4'R)-5-fluoro-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-2-carbonyl)spiro[indoline-3,2'-pyrro (3S,3'S,4'R)-5-fluoro-1'-methyl-…

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) 3.34 9.16 -20.68 1 8 0 108 446.438 4 ↓

Analogs

13592726
13592726
36331900
36331900

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-2-carbonyl)spiro[indoline-3,2'-pyrr (3S,3'S,4'R)-5-methoxy-1'-methyl…

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) 3.23 8.39 -21.31 1 9 0 117 458.474 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'R,4'S)-5-fluoro-4'-(4-fluorophenyl)-1'-methyl-3'-(pyridine-2-carbonyl)spiro[indoline-3,2'-pyrr (3S,3'R,4'S)-5-fluoro-4'-(4-fluo…

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) 3.57 7.42 -11.45 1 5 0 62 419.431 3 ↓

Parameters Provided:

ring.id = 89592
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 = 89592 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=89592&filter.purchasability=annotated

Embed Link to Results