UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20888315
20888315
20888318
20888318
20888321
20888321

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3R,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethyl]-4,5-dichl 2-[2-[(3R,3aS,7E)-7-benzylidene-…

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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) 5.62 13.34 -13.44 0 6 0 68 493.394 4 ↓

Analogs

20888318
20888318
20888321
20888321
20888312
20888312

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethyl]-4,5-dichl 2-[2-[(3R,3aR,7E)-7-benzylidene-…

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) 5.62 13.35 -13.4 0 6 0 68 493.394 4 ↓

Analogs

20888321
20888321
20888312
20888312
20888315
20888315

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethyl]-4,5-dichl 2-[2-[(3S,3aS,7E)-7-benzylidene-…

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) 5.62 13.36 -14.03 0 6 0 68 493.394 4 ↓

Analogs

20888312
20888312
20888315
20888315
20888318
20888318

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethyl]-4,5-dichl 2-[2-[(3S,3aR,7E)-7-benzylidene-…

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) 5.62 13.34 -14.13 0 6 0 68 493.394 4 ↓

Parameters Provided:

ring.id = 75414
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 = 75414 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=75414&filter.purchasability=annotated

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