UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-bis(2-cyanoethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide N,N-bis(2-cyanoethyl)-2-[4-(1,3-…

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) 1.39 11.8 -22.78 0 5 0 77 375.519 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylamino)-2,2-dimethyl-propyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide N-[3-(dimethylamino)-2,2-dimethy…

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) 3.42 11.24 -47.22 2 4 1 43 383.603 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dimethylpropyl)-4-(1,3-dithian-2-yl)benzamide N-(1,1-dimethylpropyl)-4-(1,3-di…

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) 3.95 8.98 -9.26 1 2 0 29 309.5 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-(1,3-dithian-2-yl)phenyl]-N-(5-methoxypentyl)oxamide N'-[3-(1,3-dithian-2-yl)phenyl]-…

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) 2.36 6.82 -9.36 2 5 0 67 382.551 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide 2-[4-(1,3-dithian-2-yl)phenoxy]-…

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) 3.15 8.2 -10.99 1 3 0 38 351.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-(2-methoxyethoxy)propyl]acetamide 2-[4-(1,3-dithian-2-yl)phenoxy]-…

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) 2.28 7.8 -15.78 1 5 0 57 385.551 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1,3-dithian-2-yl)phenoxy]-N,N-dimethyl-acetamide 2-[4-(1,3-dithian-2-yl)phenoxy]-…

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) 2.03 8.91 -14.43 0 3 0 30 297.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-ethyl-acetamide 2-[[2-[4-(1,3-dithian-2-yl)pheno…

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) 2.21 6.24 -14.07 2 5 0 67 354.497 7 ↓

Analogs

8851685
8851685
8354584
8354584

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(tert-butylamino)-2-oxo-ethyl]-4-(1,3-dithian-2-yl)-N-ethyl-benzamide N-[2-(tert-butylamino)-2-oxo-eth…

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) 3.20 9.84 -13.93 1 4 0 49 380.579 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2S)-2-hydroxy-2-methyl-butyl]urea 1-[3-(1,3-dithian-2-yl)phenyl]-3…

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 5.42 -10.55 3 4 0 61 340.514 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2R)-2-hydroxy-2-methyl-butyl]urea 1-[3-(1,3-dithian-2-yl)phenyl]-3…

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 5.41 -10.5 3 4 0 61 340.514 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-(1,3-dithian-2-yl)benzoyl]amino]-3-methyl-urea 1-[[4-(1,3-dithian-2-yl)benzoyl]…

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) 1.67 4.65 -15.72 3 5 0 70 311.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromoallyl)-4-(1,3-dithian-2-yl)benzamide N-(2-bromoallyl)-4-(1,3-dithian-…

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) 3.37 8.34 -8.99 1 2 0 29 358.326 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromoallyl)-3-[3-(1,3-dithian-2-yl)phenyl]urea 1-(2-bromoallyl)-3-[3-(1,3-dithi…

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) 3.66 7.61 -10.16 2 3 0 41 373.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-dithian-2-yl)benzamide 4-(1,3-dithian-2-yl)benzamide

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) 1.88 4.83 -9 2 2 0 43 239.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxy-butanamide (2S)-N-[3-(1,3-dithian-2-yl)phen…

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) 3.07 8.45 -13.02 1 3 0 38 311.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxy-butanamide (2R)-N-[3-(1,3-dithian-2-yl)phen…

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) 3.07 8.43 -13 1 3 0 38 311.472 5 ↓

Parameters Provided:

ring.id = 22218
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 = 22218 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22218&filter.purchasability=annotated

Embed Link to Results