UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49065534
49065534

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-pyridylmethylcarbamoyl)pyridine-2-carboxylic 6-(4-pyridylmethylcarbamoyl)pyri…

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) -0.29 3.69 -48 1 6 -1 95 256.241 4 ↓
Lo Low (pH 4.5-6) -0.29 4.15 -60.22 2 6 0 96 257.249 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(4-pyridyl)ethyl]carbamoyl]pyridine-2-carboxylic 6-[[(1S)-1-(4-pyridyl)ethyl]carb…

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) 0.27 4.54 -47.82 1 6 -1 95 270.268 4 ↓
Lo Low (pH 4.5-6) 0.27 5 -60.39 2 6 0 96 271.276 4 ↓

Analogs

49065534
49065534
25217471
25217471

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(4-pyridyl)ethyl]carbamoyl]pyridine-2-carboxylic 6-[[(1R)-1-(4-pyridyl)ethyl]carb…

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) 0.27 4.55 -47.8 1 6 -1 95 270.268 4 ↓
Lo Low (pH 4.5-6) 0.27 5 -60.38 2 6 0 96 271.276 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hydroxy-N-[(2-methoxy-4-pyridyl)methyl]pyridine-2-carboxamide 3-hydroxy-N-[(2-methoxy-4-pyridy…

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) 0.59 1.64 -39.2 2 6 0 88 259.265 4 ↓
Hi High (pH 8-9.5) 0.59 1.18 -50.43 1 6 -1 87 258.257 4 ↓
Mid Mid (pH 6-8) 0.59 0.18 -11.3 2 6 0 84 259.265 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[[2-(dimethylamino)-4-pyridyl]methyl]pyridine-2-carboxamide 4-chloro-N-[[2-(dimethylamino)-4…

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) 1.53 5.58 -34.22 2 5 1 59 291.762 4 ↓
Mid Mid (pH 6-8) 1.53 5.22 -8.9 1 5 0 58 290.754 4 ↓

Parameters Provided:

ring.id = 112071
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 = 112071 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=112071&filter.purchasability=annotated

Embed Link to Results