UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclopentanol (1S,2S)-2-[[methyl(thiazol-4-ylm…

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) 1.54 3.94 -31.61 2 3 1 38 227.353 4 ↓
Hi High (pH 8-9.5) 1.54 1.67 -5.29 1 3 0 36 226.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclopentanol (1S,2R)-2-[[methyl(thiazol-4-ylm…

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) 1.54 3.74 -33.82 2 3 1 38 227.353 4 ↓
Hi High (pH 8-9.5) 1.54 1.45 -5.35 1 3 0 36 226.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]cyclopentanol (1S,2S)-2-[[methyl-[(2-methylthi…

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) 1.26 4.66 -31.43 2 3 1 38 241.38 4 ↓
Hi High (pH 8-9.5) 1.26 2.4 -5.46 1 3 0 36 240.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]cyclopentanol (1S,2R)-2-[[methyl-[(2-methylthi…

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) 1.26 4.2 -34.31 2 3 1 38 241.38 4 ↓
Hi High (pH 8-9.5) 1.26 1.94 -5.94 1 3 0 36 240.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1S)-1-cyclopentylethyl]-1-(2-methylthiazol-4-yl)ethanamine (1R)-N-[(1S)-1-cyclopentylethyl]…

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 6.93 -31.12 2 2 1 29 239.408 4 ↓
Hi High (pH 8-9.5) 3.05 5.8 -3.62 1 2 0 25 238.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-cyclopentylethyl]-1-(2-methylthiazol-4-yl)ethanamine (1S)-N-[(1S)-1-cyclopentylethyl]…

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 6.81 -30.41 2 2 1 29 239.408 4 ↓
Hi High (pH 8-9.5) 3.05 6.04 -3.48 1 2 0 25 238.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1R)-1-cyclopentylethyl]-1-(2-methylthiazol-4-yl)ethanamine (1R)-N-[(1R)-1-cyclopentylethyl]…

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 6.75 -30.52 2 2 1 29 239.408 4 ↓
Hi High (pH 8-9.5) 3.05 5.71 -3.8 1 2 0 25 238.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-cyclopentylethyl]-1-(2-methylthiazol-4-yl)ethanamine (1S)-N-[(1R)-1-cyclopentylethyl]…

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 6.9 -30.86 2 2 1 29 239.408 4 ↓
Hi High (pH 8-9.5) 3.05 5.91 -2.81 1 2 0 25 238.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopentyl-N-[(2-ethylthiazol-4-yl)methyl]ethanamine (1S)-1-cyclopentyl-N-[(2-ethylth…

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) 3.07 6.85 -34.69 2 2 1 29 239.408 5 ↓
Hi High (pH 8-9.5) 3.07 5.91 -4.26 1 2 0 25 238.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopentyl-N-[(2-ethylthiazol-4-yl)methyl]ethanamine (1R)-1-cyclopentyl-N-[(2-ethylth…

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) 3.07 6.82 -35.19 2 2 1 29 239.408 5 ↓
Hi High (pH 8-9.5) 3.07 5.59 -4.4 1 2 0 25 238.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[[(1S)-1-cyclopentylethyl]amino]methyl]thiazol-2-yl]-N-ethyl-acetamide N-[4-[[[(1S)-1-cyclopentylethyl]…

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) 2.74 8.13 -38.83 2 4 1 50 296.46 6 ↓
Hi High (pH 8-9.5) 2.74 7.18 -15.03 1 4 0 45 295.452 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[[(1R)-1-cyclopentylethyl]amino]methyl]thiazol-2-yl]-N-ethyl-acetamide N-[4-[[[(1R)-1-cyclopentylethyl]…

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) 2.74 8.13 -39.48 2 4 1 50 296.46 6 ↓
Hi High (pH 8-9.5) 2.74 6.88 -15.21 1 4 0 45 295.452 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1S)-1-cyclopentylethyl]-1-(2,5-dimethylthiazol-4-yl)ethanamine (1R)-N-[(1S)-1-cyclopentylethyl]…

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) 3.27 7.3 -31.42 2 2 1 29 253.435 4 ↓
Hi High (pH 8-9.5) 3.27 6.33 -4.94 1 2 0 25 252.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-cyclopentylethyl]-1-(2,5-dimethylthiazol-4-yl)ethanamine (1S)-N-[(1S)-1-cyclopentylethyl]…

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) 3.27 7.45 -30.84 2 2 1 29 253.435 4 ↓
Hi High (pH 8-9.5) 3.27 6.6 -3.94 1 2 0 25 252.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1R)-1-cyclopentylethyl]-1-(2,5-dimethylthiazol-4-yl)ethanamine (1R)-N-[(1R)-1-cyclopentylethyl]…

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) 3.27 7.45 -31.02 2 2 1 29 253.435 4 ↓
Hi High (pH 8-9.5) 3.27 6.4 -4.15 1 2 0 25 252.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-cyclopentylethyl]-1-(2,5-dimethylthiazol-4-yl)ethanamine (1S)-N-[(1R)-1-cyclopentylethyl]…

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) 3.27 7.41 -31.38 2 2 1 29 253.435 4 ↓
Hi High (pH 8-9.5) 3.27 6.47 -3.34 1 2 0 25 252.427 4 ↓

Analogs

37985075
37985075
42857907
42857907
42857910
42857910
42857913
42857913
42857916
42857916

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopentylmethyl)-1-(2-methylthiazol-4-yl)methanamine N-(cyclopentylmethyl)-1-(2-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) 2.16 5.68 -37.82 2 2 1 29 211.354 4 ↓
Hi High (pH 8-9.5) 2.16 4.35 -4.63 1 2 0 25 210.346 4 ↓

Parameters Provided:

ring.id = 111408
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 = 111408 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111408&filter.purchasability=annotated

Embed Link to Results