UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-acetylindolin-6-yl)-3-chloro-4-methyl-benzenesulfonamide N-(1-acetylindolin-6-yl)-3-chlor…

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) 3.19 6.55 -16.65 1 5 0 66 364.854 3 ↓
Mid Mid (pH 6-8) 3.19 6.58 -59.44 0 5 -1 69 363.846 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(cyanomethyl)indolin-6-yl]-2-methoxy-5-nitro-benzenesulfonamide N-[1-(cyanomethyl)indolin-6-yl]-…

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) 2.50 6.65 -20.8 1 9 0 128 388.405 6 ↓
Mid Mid (pH 6-8) 2.50 6.72 -57.05 0 9 -1 130 387.397 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-acetyl-N-[1-(cyanomethyl)indolin-6-yl]benzenesulfonamide 4-acetyl-N-[1-(cyanomethyl)indol…

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) 2.46 6.6 -19.02 1 6 0 90 355.419 5 ↓
Mid Mid (pH 6-8) 2.46 6.74 -54.9 0 6 -1 92 354.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[1-(cyanomethyl)indolin-6-yl]sulfamoyl]benzoic 3-[[1-(cyanomethyl)indolin-6-yl]…

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) 2.45 6.67 -55.48 1 7 -1 113 356.383 5 ↓
Hi High (pH 8-9.5) 2.45 6.81 -115.58 0 7 -2 115 355.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(2,2-dimethylpropanoyl)indolin-6-yl]-3,5-difluoro-benzenesulfonamide N-[1-(2,2-dimethylpropanoyl)indo…

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) 4.05 7.17 -53.42 0 5 -1 69 393.435 4 ↓
Mid Mid (pH 6-8) 4.05 7.12 -13.85 1 5 0 66 394.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-acetylindolin-6-yl)-3,4-difluoro-benzenesulfonamide N-(1-acetylindolin-6-yl)-3,4-dif…

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) 2.39 5.69 -53.18 0 5 -1 69 351.354 3 ↓
Mid Mid (pH 6-8) 2.39 5.65 -15.01 1 5 0 66 352.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-acetylindolin-6-yl)-3,5-difluoro-benzenesulfonamide N-(1-acetylindolin-6-yl)-3,5-dif…

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) 2.39 5.71 -53.59 0 5 -1 69 351.354 3 ↓
Mid Mid (pH 6-8) 2.39 5.59 -14.27 1 5 0 66 352.362 3 ↓

Parameters Provided:

ring.id = 44697
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 = 44697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=44697&filter.purchasability=annotated

Embed Link to Results