UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-2-methoxy-N-(4-methoxyphenyl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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) 3.83 6.8 -15.27 1 8 0 111 498.944 6 ↓
Hi High (pH 8-9.5) 3.83 6.84 -54.66 0 8 -1 113 497.936 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-2-methoxy-N-(o-tolyl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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) 4.17 8.34 -14.42 1 7 0 102 482.945 5 ↓
Hi High (pH 8-9.5) 4.17 8.31 -54.82 0 7 -1 104 481.937 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-N-(3-methoxyphenyl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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) 3.82 7.07 -14.33 1 7 0 102 468.918 5 ↓
Mid Mid (pH 6-8) 3.82 7.07 -50.43 0 7 -1 104 467.91 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-N-(2-methoxyphenyl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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) 3.80 7.07 -14.29 1 7 0 102 468.918 5 ↓
Hi High (pH 8-9.5) 3.80 7.11 -53.13 0 7 -1 104 467.91 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-N-(m-tolyl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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) 4.21 8.45 -12.78 1 6 0 93 452.919 4 ↓
Mid Mid (pH 6-8) 4.21 8.45 -50.48 0 6 -1 95 451.911 4 ↓

Parameters Provided:

ring.id = 188561
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 = 188561 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188561&filter.purchasability=annotated

Embed Link to Results