UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33816938
33816938
33816939
33816939
33816947
33816947

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Popular Name: 4-[[1,5-bis(2-fluorophenyl)-2-methyl-pyrrol-3-yl]methyl]thiomorpholine 4-[[1,5-bis(2-fluorophenyl)-2-me…

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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) 4.65 14.88 -38.52 1 2 1 9 385.503 4 ↓
Mid Mid (pH 6-8) 4.65 12.67 -10.34 0 2 0 8 384.495 4 ↓

Analogs

36471629
36471629
36471842
36471842
36472079
36472079
36472083
36472083
33816937
33816937

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Popular Name: 4-[[1-(2-chlorophenyl)-5-(2-fluorophenyl)-2-methyl-pyrrol-3-yl]methyl]thiomorpholine 4-[[1-(2-chlorophenyl)-5-(2-fluo…

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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) 5.17 13.18 -8.07 0 2 0 8 400.95 4 ↓
Mid Mid (pH 6-8) 5.17 15.3 -37.91 1 2 1 9 401.958 4 ↓

Analogs

36471728
36471728
36471846
36471846
36471940
36471940
38215331
38215331

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[5-(2-chlorophenyl)-1-(2-fluorophenyl)-2-methyl-pyrrol-3-yl]methyl]thiomorpholine 4-[[5-(2-chlorophenyl)-1-(2-fluo…

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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) 5.17 13.32 -8.81 0 2 0 8 400.95 4 ↓
Mid Mid (pH 6-8) 5.17 15.35 -39.58 1 2 1 9 401.958 4 ↓

Analogs

36471940
36471940

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[1,5-bis(2-chlorophenyl)-2-methyl-pyrrol-3-yl]methyl]thiomorpholine 4-[[1,5-bis(2-chlorophenyl)-2-me…

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) 5.68 13.88 -7.02 0 2 0 8 417.405 4 ↓
Mid Mid (pH 6-8) 5.68 15.92 -38.2 1 2 1 9 418.413 4 ↓

Parameters Provided:

ring.id = 13705
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 = 13705 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13705&filter.purchasability=annotated

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