UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-methoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexanamine (1S,2R)-2-methoxy-N-([1,2,4]tria…

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) 1.80 7.26 -46.51 2 5 1 56 261.349 4 ↓
Hi High (pH 8-9.5) 1.80 6.02 -12.02 1 5 0 51 260.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexanamine (1S,2S)-2-methoxy-N-([1,2,4]tria…

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) 1.80 7.14 -47.56 2 5 1 56 261.349 4 ↓
Hi High (pH 8-9.5) 1.80 5.98 -12.75 1 5 0 51 260.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-methoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexanamine (1R,2R)-2-methoxy-N-([1,2,4]tria…

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) 1.80 7.15 -44.96 2 5 1 56 261.349 4 ↓
Hi High (pH 8-9.5) 1.80 5.88 -11.35 1 5 0 51 260.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexanamine (1R,2S)-2-methoxy-N-([1,2,4]tria…

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) 1.80 7.26 -50 2 5 1 56 261.349 4 ↓
Hi High (pH 8-9.5) 1.80 6.04 -12.87 1 5 0 51 260.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methoxy-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexanamine (1R,2S)-2-methoxy-N-[(1S)-1-([1,…

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) 2.36 7.33 -39.63 2 5 1 56 275.376 4 ↓
Hi High (pH 8-9.5) 2.36 6.55 -12.03 1 5 0 51 274.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methoxy-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexanamine (1R,2S)-2-methoxy-N-[(1R)-1-([1,…

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) 2.36 7.57 -41.62 2 5 1 56 275.376 4 ↓
Hi High (pH 8-9.5) 2.36 6.51 -14.53 1 5 0 51 274.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methoxy-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexanamine (1S,2S)-2-methoxy-N-[(1S)-1-([1,…

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) 2.36 7.44 -41.23 2 5 1 56 275.376 4 ↓
Hi High (pH 8-9.5) 2.36 6.26 -13.42 1 5 0 51 274.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methoxy-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexanamine (1S,2S)-2-methoxy-N-[(1R)-1-([1,…

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) 2.36 7.2 -44.95 2 5 1 56 275.376 4 ↓
Hi High (pH 8-9.5) 2.36 6.33 -16.42 1 5 0 51 274.368 4 ↓

Parameters Provided:

ring.id = 550904
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 = 550904 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=550904&filter.purchasability=annotated

Embed Link to Results