UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

48506893
48506893
48506895
48506895

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-3,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]thiophene-2-carboxamide N-[(4S)-3,6,6-trimethyl-5,7-dihy…

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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) 2.74 0.76 -8.24 1 3 0 42 289.4 2 ↓

Analogs

48506893
48506893
48506895
48506895

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-3,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]thiophene-2-carboxamide N-[(4R)-3,6,6-trimethyl-5,7-dihy…

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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) 2.74 1.04 -8.19 1 3 0 42 289.4 2 ↓

Analogs

20475177
20475177
48506893
48506893
48506895
48506895

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Thiophenecarboxamide, N-(4,5,6,7-tetrahydro-4-benzofuranyl)- (9CI) 2-Thiophenecarboxamide, N-(4,5,6…

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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) 1.48 -0.8 -10.57 1 3 0 42 247.319 2 ↓

Analogs

20475177
20475177
48506893
48506893
48506895
48506895

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Thiophenecarboxamide, N-(4,5,6,7-tetrahydro-4-benzofuranyl)- (9CI) 2-Thiophenecarboxamide, N-(4,5,6…

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) 1.48 -0.81 -10.58 1 3 0 42 247.319 2 ↓

Parameters Provided:

ring.id = 221167
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 = 221167 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221167&filter.purchasability=annotated

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