UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8781281
8781281
16667063
16667063
17140350
17140350
17142480
17142480
38611729
38611729

Draw Identity 99% 90% 80% 70%

Popular Name: 4,7-dimethyl-2-(1-piperidylmethyl)tetralin-1-one 4,7-dimethyl-2-(1-piperidylmethy…

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) 5.16 10.76 -11.26 2 6 0 80 411.461 5 ↓
Ref Reference (pH 7) 6.89 9.95 -17.65 2 6 0 83 411.461 5 ↓
Hi High (pH 8-9.5) 6.89 10.95 -67.9 1 6 -1 86 410.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 4.79 10.56 -14.13 1 5 0 68 340.766 4 ↓

Analogs

16951542
16951542
38614038
38614038
38614771
38614771
38633189
38633189
38633212
38633212

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-3-oxo-4-(3-pyridylhydrazono)naphthalene-2-carboxylic (4Z)-3-oxo-4-(3-pyridylhydrazono…

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) 2.26 8.07 -60.07 1 6 -1 94 292.274 3 ↓
Lo Low (pH 4.5-6) 2.26 7.45 -78.89 2 6 0 96 293.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-(4-chloro-3-sulfo-phenyl)azo]-3-hydroxy-naphthalene-2-carboxylic 4-[(Z)-(4-chloro-3-sulfo-phenyl)…

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) 0.93 6.53 -116.98 1 8 -2 139 404.787 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-(3-chloro-2-methyl-5-sulfo-phenyl)azo]-3-hydroxy-naphthalene-2-carboxylic 4-[(Z)-(3-chloro-2-methyl-5-sulf…

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) 1.31 7.03 -125.35 1 8 -2 139 418.814 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-(4-ethoxy-2-sulfo-phenyl)azo]-3-hydroxy-naphthalene-2-carboxylic 4-[(E)-(4-ethoxy-2-sulfo-phenyl)…

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) 0.69 6.81 -146.4 1 9 -2 148 414.395 6 ↓
Ref Reference (pH 7) 2.29 5.54 -133.72 1 9 -2 152 414.395 6 ↓

Parameters Provided:

ring.id = 2936
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 = 2936 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2936&filter.purchasability=annotated

Embed Link to Results