UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(azepan-1-ylmethyl)thiazol-2-yl]-3-propyl-urea 1-[4-(azepan-1-ylmethyl)thiazol-…

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) 2.83 6.17 -36.58 3 5 1 58 297.448 5 ↓
Hi High (pH 8-9.5) 2.83 4.23 -7.73 2 5 0 57 296.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(azepan-1-ylmethyl)thiazol-2-yl]-N-methyl-methanamine 1-[4-(azepan-1-ylmethyl)thiazol-…

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) 1.62 5.86 -88.76 3 3 2 34 241.404 4 ↓
Hi High (pH 8-9.5) 1.62 4.42 -31.83 2 3 1 29 240.396 4 ↓
Hi High (pH 8-9.5) 1.62 2.47 -4.81 1 3 0 28 239.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(azepan-1-ylmethyl)thiazol-2-yl]methyl]ethanamine N-[[4-(azepan-1-ylmethyl)thiazol…

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) 1.99 6.72 -88.31 3 3 2 34 255.431 5 ↓
Hi High (pH 8-9.5) 1.99 5.35 -31.57 2 3 1 29 254.423 5 ↓
Hi High (pH 8-9.5) 1.99 3.4 -4.65 1 3 0 28 253.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(azepan-1-ylmethyl)thiazol-2-yl]methyl]propan-1-amine N-[[4-(azepan-1-ylmethyl)thiazol…

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) 2.49 7.48 -89.79 3 3 2 34 269.458 6 ↓
Hi High (pH 8-9.5) 2.49 6.12 -31.53 2 3 1 29 268.45 6 ↓
Hi High (pH 8-9.5) 2.49 4.17 -4.53 1 3 0 28 267.442 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(azepan-1-ylmethyl)thiazol-2-yl]methyl]propan-2-amine N-[[4-(azepan-1-ylmethyl)thiazol…

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) 2.29 7.26 -87.26 3 3 2 34 269.458 5 ↓
Hi High (pH 8-9.5) 2.29 6.05 -31.37 2 3 1 29 268.45 5 ↓
Hi High (pH 8-9.5) 2.29 4.1 -4.45 1 3 0 28 267.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(azepan-1-ylmethyl)thiazol-2-yl]methyl]-2-methyl-propan-2-amine N-[[4-(azepan-1-ylmethyl)thiazol…

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) 2.80 7.68 -85.93 3 3 2 34 283.485 5 ↓
Hi High (pH 8-9.5) 2.80 6.43 -31.24 2 3 1 29 282.477 5 ↓
Hi High (pH 8-9.5) 2.80 4.48 -4.35 1 3 0 28 281.469 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(azepan-1-ylmethyl)thiazol-2-yl]methyl]-2-methyl-propan-1-amine N-[[4-(azepan-1-ylmethyl)thiazol…

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 8.17 -90.39 3 3 2 34 283.485 6 ↓
Hi High (pH 8-9.5) 2.74 6.8 -31.51 2 3 1 29 282.477 6 ↓
Hi High (pH 8-9.5) 2.74 5 -4.34 1 3 0 28 281.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[4-(azepan-1-ylmethyl)thiazol-2-yl]-2-methoxy-propanamide (2S)-N-[4-(azepan-1-ylmethyl)thi…

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) 1.97 6.7 -39.36 2 5 1 56 298.432 5 ↓
Hi High (pH 8-9.5) 1.97 4.75 -9.7 1 5 0 54 297.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[4-(azepan-1-ylmethyl)thiazol-2-yl]-2-methoxy-propanamide (2R)-N-[4-(azepan-1-ylmethyl)thi…

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) 1.97 6.7 -39.29 2 5 1 56 298.432 5 ↓
Hi High (pH 8-9.5) 1.97 4.76 -9.76 1 5 0 54 297.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R)-2-methylazepan-1-yl]methyl]thiazol-2-amine 4-[[(2R)-2-methylazepan-1-yl]met…

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) 2.26 5.22 -29.71 3 3 1 43 226.369 2 ↓
Hi High (pH 8-9.5) 2.26 3.2 -5.05 2 3 0 42 225.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S)-2-methylazepan-1-yl]methyl]thiazol-2-amine 4-[[(2S)-2-methylazepan-1-yl]met…

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) 2.26 5.63 -28.4 3 3 1 43 226.369 2 ↓
Hi High (pH 8-9.5) 2.26 3.59 -4.42 2 3 0 42 225.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[(2R)-2-methylazepan-1-yl]methyl]thiazol-2-yl]methanamine [4-[[(2R)-2-methylazepan-1-yl]me…

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) 1.57 4.3 -91.3 4 3 2 45 241.404 3 ↓
Hi High (pH 8-9.5) 1.57 1.89 -4.23 2 3 0 42 239.388 3 ↓
Mid Mid (pH 6-8) 1.57 3.89 -30.35 3 3 1 43 240.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[(2S)-2-methylazepan-1-yl]methyl]thiazol-2-yl]methanamine [4-[[(2S)-2-methylazepan-1-yl]me…

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) 1.57 4.7 -91.95 4 3 2 45 241.404 3 ↓
Hi High (pH 8-9.5) 1.57 2.25 -3.68 2 3 0 42 239.388 3 ↓
Mid Mid (pH 6-8) 1.57 4.29 -28.67 3 3 1 43 240.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[4-(azepan-1-ylmethyl)thiazol-2-yl]-2-methylsulfanyl-propanamide (2S)-N-[4-(azepan-1-ylmethyl)thi…

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) 2.51 7.71 -38.6 2 4 1 46 314.5 5 ↓
Hi High (pH 8-9.5) 2.51 5.77 -8.97 1 4 0 45 313.492 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[4-(azepan-1-ylmethyl)thiazol-2-yl]-2-methylsulfanyl-propanamide (2R)-N-[4-(azepan-1-ylmethyl)thi…

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) 2.51 7.71 -38.65 2 4 1 46 314.5 5 ↓
Hi High (pH 8-9.5) 2.51 5.77 -8.92 1 4 0 45 313.492 5 ↓

Parameters Provided:

ring.id = 1233
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 = 1233 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1233&filter.purchasability=annotated

Embed Link to Results