UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26056770
26056770

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-9-vinyl-4,9-diazabicyclo[4.3.0]nona-7,10-diene 4-ethyl-9-vinyl-4,9-diazabicyclo…

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) 1.61 2.83 -33.93 1 2 1 9 177.271 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-benzyl-N,N,1-trimethyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide 5-benzyl-N,N,1-trimethyl-6,7-dih…

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) 2.01 7.4 -10.03 0 4 0 28 297.402 3 ↓
Mid Mid (pH 6-8) 2.01 9.61 -49.04 1 4 1 30 298.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 5-benzyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate ethyl 5-benzyl-4,5,6,7-tetrahydr…

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) 2.71 7.44 -8.28 1 4 0 45 284.359 5 ↓
Mid Mid (pH 6-8) 2.71 9.68 -47.17 2 4 1 47 285.367 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate ethyl 4,5,6,7-tetrahydro-1H-pyrr…

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) 1.07 3.88 -48.43 3 4 1 59 195.242 3 ↓
Hi High (pH 8-9.5) 1.07 2.5 -6.63 2 4 0 54 194.234 3 ↓

Parameters Provided:

ring.id = 251374
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 = 251374 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=251374&filter.purchasability=annotated

Embed Link to Results