UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41192710
41192710
41189085
41189085
41189088
41189088

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-propyl-2-thiazol-2-yl-tetralin-2-amine (2R)-N-propyl-2-thiazol-2-yl-tet…

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) 3.61 8.07 -30.35 2 2 1 29 273.425 4 ↓
Mid Mid (pH 6-8) 3.61 7.03 -4.14 1 2 0 25 272.417 4 ↓

Analogs

41189085
41189085
41189088
41189088
41192707
41192707

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-propyl-2-thiazol-2-yl-tetralin-2-amine (2S)-N-propyl-2-thiazol-2-yl-tet…

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) 3.61 8.66 -30.99 2 2 1 29 273.425 4 ↓
Mid Mid (pH 6-8) 3.61 7.22 -4.39 1 2 0 25 272.417 4 ↓

Analogs

41193284
41193284
41189660
41189660
41189663
41189663

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-methylthiazol-2-yl)-N-propyl-tetralin-2-amine (2R)-2-(4-methylthiazol-2-yl)-N-…

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) 3.83 8.53 -33.85 2 2 1 29 287.452 4 ↓
Mid Mid (pH 6-8) 3.83 7.96 -4.59 1 2 0 25 286.444 4 ↓
Lo Low (pH 4.5-6) 3.83 9.1 -98.29 3 2 2 31 288.46 4 ↓

Analogs

41189660
41189660
41189663
41189663
41193281
41193281

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-methylthiazol-2-yl)-N-propyl-tetralin-2-amine (2S)-2-(4-methylthiazol-2-yl)-N-…

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) 3.83 8.54 -33.97 2 2 1 29 287.452 4 ↓
Mid Mid (pH 6-8) 3.83 8.35 -4.16 1 2 0 25 286.444 4 ↓
Lo Low (pH 4.5-6) 3.83 9.1 -98.31 3 2 2 31 288.46 4 ↓

Analogs

41193813
41193813
41190226
41190226
41190223
41190223

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4,5-dimethylthiazol-2-yl)-N-propyl-tetralin-2-amine (2R)-2-(4,5-dimethylthiazol-2-yl…

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) 4.05 9.43 -29.83 2 2 1 29 301.479 4 ↓
Mid Mid (pH 6-8) 4.05 8.39 -4.64 1 2 0 25 300.471 4 ↓
Lo Low (pH 4.5-6) 4.05 9.85 -95.88 3 2 2 31 302.487 4 ↓

Analogs

41190226
41190226
41193810
41193810
41190223
41190223

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4,5-dimethylthiazol-2-yl)-N-propyl-tetralin-2-amine (2S)-2-(4,5-dimethylthiazol-2-yl…

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) 4.05 9.99 -30.45 2 2 1 29 301.479 4 ↓
Mid Mid (pH 6-8) 4.05 8.57 -4.92 1 2 0 25 300.471 4 ↓
Lo Low (pH 4.5-6) 4.05 9.86 -95.91 3 2 2 31 302.487 4 ↓

Analogs

41195954
41195954

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isopropyl-2-thiazol-2-yl-tetralin-2-amine (2R)-N-isopropyl-2-thiazol-2-yl-…

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) 3.40 7.75 -28.76 2 2 1 29 273.425 3 ↓
Mid Mid (pH 6-8) 3.40 6.45 -4.22 1 2 0 25 272.417 3 ↓

Analogs

41195952
41195952

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isopropyl-2-thiazol-2-yl-tetralin-2-amine (2S)-N-isopropyl-2-thiazol-2-yl-…

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) 3.40 7.68 -29.51 2 2 1 29 273.425 3 ↓
Mid Mid (pH 6-8) 3.40 6.28 -4.37 1 2 0 25 272.417 3 ↓

Analogs

41196345
41196345

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isopropyl-2-(4-methylthiazol-2-yl)tetralin-2-amine (2S)-N-isopropyl-2-(4-methylthia…

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) 3.62 8.15 -32.36 2 2 1 29 287.452 3 ↓
Mid Mid (pH 6-8) 3.62 7.64 -3.54 1 2 0 25 286.444 3 ↓

Analogs

41196343
41196343

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isopropyl-2-(4-methylthiazol-2-yl)tetralin-2-amine (2R)-N-isopropyl-2-(4-methylthia…

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) 3.62 8.17 -31.72 2 2 1 29 287.452 3 ↓
Mid Mid (pH 6-8) 3.62 7.12 -5.28 1 2 0 25 286.444 3 ↓

Analogs

41196715
41196715
41199578
41199578
41199581
41199581
41190226
41190226
41190223
41190223

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4,5-dimethylthiazol-2-yl)-N-isopropyl-tetralin-2-amine (2S)-2-(4,5-dimethylthiazol-2-yl…

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) 3.84 8.79 -28.88 2 2 1 29 301.479 3 ↓
Mid Mid (pH 6-8) 3.84 7.79 -4.94 1 2 0 25 300.471 3 ↓

Analogs

41199578
41199578
41199581
41199581
41190226
41190226
41196713
41196713
41190223
41190223

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4,5-dimethylthiazol-2-yl)-N-isopropyl-tetralin-2-amine (2R)-2-(4,5-dimethylthiazol-2-yl…

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) 3.84 9.13 -28.33 2 2 1 29 301.479 3 ↓
Mid Mid (pH 6-8) 3.84 7.7 -5.06 1 2 0 25 300.471 3 ↓

Parameters Provided:

ring.id = 520548
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 = 520548 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520548&filter.purchasability=annotated

Embed Link to Results