UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-1-[(2,4-dichlorophenyl)methyl]-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazono]indolin-2-one (3E)-1-[(2,4-dichlorophenyl)meth…

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) 4.23 11.04 -18.92 2 7 0 92 428.279 4 ↓
Ref Reference (pH 7) 4.23 11.17 -15.65 2 7 0 92 428.279 4 ↓
Hi High (pH 8-9.5) 4.68 10.03 -58.58 1 7 -1 95 427.271 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-5-bromo-1-[(2-chlorophenyl)methyl]-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazono]indolin-2-one (3E)-5-bromo-1-[(2-chlorophenyl)…

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) 4.36 11.16 -17.55 2 7 0 92 472.73 4 ↓
Hi High (pH 8-9.5) 4.82 10.48 -49.71 1 7 -1 95 471.722 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-1-[(4-bromophenyl)methyl]-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazono]indolin-2-one (3Z)-1-[(4-bromophenyl)methyl]-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) 3.75 10.9 -14.51 2 7 0 92 438.285 4 ↓
Hi High (pH 8-9.5) 4.21 9.73 -56.01 1 7 -1 95 437.277 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-5-bromo-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazono]-1-(p-tolylmethyl)indolin-2-one (3Z)-5-bromo-3-[(4-methyl-6-oxo-…

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) 4.18 11.57 -13.37 2 7 0 92 452.312 4 ↓
Hi High (pH 8-9.5) 4.63 10.4 -54.5 1 7 -1 95 451.304 4 ↓

Parameters Provided:

ring.id = 74720
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 = 74720 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=74720&filter.purchasability=annotated

Embed Link to Results