UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

17015138
17015138
17015141
17015141
20611159
20611159
20612184
20612184
20612186
20612186

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-ethoxyphenyl)-5-[(1S,3S)-3-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-py 3-(4-ethoxyphenyl)-5-[(1S,3S)-3-…

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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) 3.56 6.7 -26.18 4 8 0 120 446.507 5 ↓
Hi High (pH 8-9.5) 3.56 5.65 -38.67 3 8 -1 115 445.499 5 ↓

Analogs

17015138
17015138
17015141
17015141
20611159
20611159
20612184
20612184
20612186
20612186

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-ethoxyphenyl)-5-[(1R,3S)-3-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-py 3-(4-ethoxyphenyl)-5-[(1R,3S)-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) 3.56 7.29 -24.75 4 8 0 120 446.507 5 ↓
Hi High (pH 8-9.5) 3.56 6.21 -39.55 3 8 -1 115 445.499 5 ↓

Analogs

17015138
17015138
17015141
17015141
20611159
20611159
20612184
20612184
20612186
20612186

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-ethoxyphenyl)-5-[(1S,3R)-3-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-py 3-(4-ethoxyphenyl)-5-[(1S,3R)-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) 3.56 7.29 -24.98 4 8 0 120 446.507 5 ↓
Hi High (pH 8-9.5) 3.56 6.18 -41.1 3 8 -1 115 445.499 5 ↓

Analogs

17015138
17015138
17015141
17015141
20611159
20611159
20612184
20612184
20612186
20612186

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-ethoxyphenyl)-5-[(1R,3R)-3-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-py 3-(4-ethoxyphenyl)-5-[(1R,3R)-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) 3.56 6.91 -27 4 8 0 120 446.507 5 ↓
Hi High (pH 8-9.5) 3.56 5.81 -39.39 3 8 -1 115 445.499 5 ↓

Parameters Provided:

ring.id = 256272
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 = 256272 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=256272&filter.purchasability=annotated

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