UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36776780
36776780
19999005
19999005

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-ethyl-N-(4-pyridylmethyl)cyclopentanecarboxamide 1-amino-N-ethyl-N-(4-pyridylmeth…

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 4.62 -49.8 3 4 1 61 248.35 4 ↓
Mid Mid (pH 6-8) 1.03 4.49 -8.51 2 4 0 59 247.342 4 ↓
Lo Low (pH 4.5-6) 1.03 5.08 -90.22 4 4 2 62 249.358 4 ↓

Analogs

35693555
35693555
35693557
35693557

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-methyl-N-[(1S)-1-(4-pyridyl)ethyl]cyclopentanecarboxamide 1-amino-N-methyl-N-[(1S)-1-(4-py…

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) 1.21 4.24 -54.68 3 4 1 61 248.35 3 ↓
Mid Mid (pH 6-8) 1.21 4.08 -10.16 2 4 0 59 247.342 3 ↓
Lo Low (pH 4.5-6) 1.21 4.7 -92.78 4 4 2 62 249.358 3 ↓

Analogs

35693555
35693555
35693557
35693557

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-methyl-N-[(1R)-1-(4-pyridyl)ethyl]cyclopentanecarboxamide 1-amino-N-methyl-N-[(1R)-1-(4-py…

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) 1.21 3.91 -52.2 3 4 1 61 248.35 3 ↓
Mid Mid (pH 6-8) 1.21 3.75 -9.66 2 4 0 59 247.342 3 ↓
Lo Low (pH 4.5-6) 1.21 4.37 -101.8 4 4 2 62 249.358 3 ↓

Analogs

44813769
44813769
44813775
44813775
44813777
44813777
44813780
44813780
44813783
44813783

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyano-N-(4-pyridylmethyl)cyclopentanecarboxamide 1-cyano-N-(4-pyridylmethyl)cyclo…

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) 1.13 4.5 -8.44 1 4 0 66 229.283 3 ↓
Lo Low (pH 4.5-6) 1.13 4.96 -40.57 2 4 1 67 230.291 3 ↓

Parameters Provided:

ring.id = 579188
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 = 579188 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=579188&filter.purchasability=annotated

Embed Link to Results