UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12100414
12100414

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) 3.98 -4.21 -23.39 1 7 0 93 478.636 10 ↓

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) 3.41 -3.51 -26.19 1 7 0 93 480.583 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2-hydroxy-2-phenyl-ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 2-[[(2S)-2-hydroxy-2-phenyl-ethy…

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) 1.03 2.37 -95.2 4 7 0 123 382.463 6 ↓
Hi High (pH 8-9.5) 1.03 1.01 -67.66 3 7 -1 119 381.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-2-hydroxy-2-phenyl-ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 2-[[(2R)-2-hydroxy-2-phenyl-ethy…

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) 1.03 2.38 -93.9 4 7 0 123 382.463 6 ↓
Hi High (pH 8-9.5) 1.03 1.03 -67.17 3 7 -1 119 381.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(3-methoxyphenyl)ethylsulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 2-[2-(3-methoxyphenyl)ethylsulfa…

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) 2.06 4.8 -92.1 3 7 0 112 396.49 7 ↓
Hi High (pH 8-9.5) 2.06 3.45 -66.87 2 7 -1 108 395.482 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(2-methoxyphenyl)ethylsulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 2-[2-(2-methoxyphenyl)ethylsulfa…

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) 2.03 4.87 -95.76 3 7 0 112 396.49 7 ↓
Hi High (pH 8-9.5) 2.03 3.52 -69.13 2 7 -1 108 395.482 7 ↓

Parameters Provided:

ring.id = 48385
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 = 48385 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48385&filter.purchasability=annotated

Embed Link to Results