UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]cycloheptanone (2S)-2-[[[(1S)-1-cyclopropylethy…

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) 3.00 8.7 -33.42 1 2 1 22 224.368 4 ↓
Hi High (pH 8-9.5) 3.00 6.73 -4.72 0 2 0 20 223.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[[(1R)-1-cyclopropylethyl]-methyl-amino]methyl]cycloheptanone (2S)-2-[[[(1R)-1-cyclopropylethy…

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) 3.00 9.03 -34.16 1 2 1 22 224.368 4 ↓
Hi High (pH 8-9.5) 3.00 6.76 -5.26 0 2 0 20 223.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]cycloheptanone (2S)-2-[[cyclopropylmethyl(methy…

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) 2.67 8.63 -34.79 1 2 1 22 210.341 4 ↓
Hi High (pH 8-9.5) 2.67 6.51 -5.14 0 2 0 20 209.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[cyclopropylmethyl(methyl)amino]methyl]cycloheptanone (2R)-2-[[cyclopropylmethyl(methy…

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) 2.67 8.63 -34.8 1 2 1 22 210.341 4 ↓
Hi High (pH 8-9.5) 2.67 6.51 -5.13 0 2 0 20 209.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[cyclopropylmethyl(propyl)amino]methyl]cycloheptanone (2S)-2-[[cyclopropylmethyl(propy…

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) 3.55 10.04 -34.13 1 2 1 22 238.395 6 ↓
Hi High (pH 8-9.5) 3.55 7.48 -2.9 0 2 0 20 237.387 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[cyclopropylmethyl(propyl)amino]methyl]cycloheptanone (2R)-2-[[cyclopropylmethyl(propy…

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) 3.55 9.66 -32.25 1 2 1 22 238.395 6 ↓
Hi High (pH 8-9.5) 3.55 7.45 -2.85 0 2 0 20 237.387 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]cycloheptanone (2S)-2-[[[(1S)-1-cyclopropylethy…

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) 2.98 8.67 -30.15 1 3 1 31 268.421 7 ↓
Hi High (pH 8-9.5) 2.98 7.02 -5.06 0 3 0 30 267.413 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[[(1R)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]cycloheptanone (2S)-2-[[[(1R)-1-cyclopropylethy…

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) 2.98 8.56 -31.44 1 3 1 31 268.421 7 ↓
Hi High (pH 8-9.5) 2.98 6.63 -5.54 0 3 0 30 267.413 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[cyclopropylmethyl(isopropyl)amino]methyl]cycloheptanone (2S)-2-[[cyclopropylmethyl(isopr…

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) 3.34 9.48 -32.25 1 2 1 22 238.395 5 ↓
Hi High (pH 8-9.5) 3.34 7.77 -5.03 0 2 0 20 237.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[cyclopropylmethyl(isopropyl)amino]methyl]cycloheptanone (2R)-2-[[cyclopropylmethyl(isopr…

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) 3.34 9.55 -32.28 1 2 1 22 238.395 5 ↓
Hi High (pH 8-9.5) 3.34 7.67 -4.27 0 2 0 20 237.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[cyclopropylmethyl(ethyl)amino]methyl]cycloheptanone (2S)-2-[[cyclopropylmethyl(ethyl…

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) 3.05 9.3 -34.32 1 2 1 22 224.368 5 ↓
Hi High (pH 8-9.5) 3.05 7.39 -4.97 0 2 0 20 223.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[cyclopropylmethyl(ethyl)amino]methyl]cycloheptanone (2R)-2-[[cyclopropylmethyl(ethyl…

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) 3.05 9 -33.29 1 2 1 22 224.368 5 ↓
Hi High (pH 8-9.5) 3.05 7.11 -5.01 0 2 0 20 223.36 5 ↓

Parameters Provided:

ring.id = 116241
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 = 116241 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116241&filter.purchasability=annotated

Embed Link to Results