UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-(cyclobutylmethyl)-N2,N7,5,5-tetramethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-(cyclobutylmethyl)-N2,N7…

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 8.84 -38.23 2 3 1 33 294.488 4 ↓
Hi High (pH 8-9.5) 3.83 7.43 -5.74 1 3 0 28 293.48 4 ↓
Mid Mid (pH 6-8) 3.83 9.11 -88.12 3 3 2 34 295.496 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-(cyclobutylmethyl)-N2,N7,5,5-tetramethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-(cyclobutylmethyl)-N2,N7…

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 8.85 -38.13 2 3 1 33 294.488 4 ↓
Hi High (pH 8-9.5) 3.83 7.42 -4.38 1 3 0 28 293.48 4 ↓
Mid Mid (pH 6-8) 3.83 9.11 -88.18 3 3 2 34 295.496 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-(cyclobutylmethyl)-N7-ethyl-N2,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-(cyclobutylmethyl)-N7-et…

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) 4.20 10.06 -87.16 3 3 2 34 309.523 5 ↓
Hi High (pH 8-9.5) 4.20 8.32 -4.78 1 3 0 28 307.507 5 ↓
Mid Mid (pH 6-8) 4.20 9.66 -37.52 2 3 1 33 308.515 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-(cyclobutylmethyl)-N7-ethyl-N2,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-(cyclobutylmethyl)-N7-et…

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) 4.20 9.96 -87.28 3 3 2 34 309.523 5 ↓
Hi High (pH 8-9.5) 4.20 8.34 -5.59 1 3 0 28 307.507 5 ↓
Mid Mid (pH 6-8) 4.20 9.69 -36.52 2 3 1 33 308.515 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-(cyclobutylmethyl)-N2,N7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-(cyclobutylmethyl)-N2,N7…

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) 2.94 7.92 -38.71 2 3 1 33 266.434 4 ↓
Hi High (pH 8-9.5) 2.94 6.51 -5.39 1 3 0 28 265.426 4 ↓
Mid Mid (pH 6-8) 2.94 8.32 -86.54 3 3 2 34 267.442 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-(cyclobutylmethyl)-N2,N7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-(cyclobutylmethyl)-N2,N7…

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) 2.94 7.95 -37.76 2 3 1 33 266.434 4 ↓
Hi High (pH 8-9.5) 2.94 6.53 -6.24 1 3 0 28 265.426 4 ↓
Mid Mid (pH 6-8) 2.94 8.22 -86.73 3 3 2 34 267.442 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-(cyclobutylmethyl)-N7-ethyl-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-(cyclobutylmethyl)-N7-et…

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) 3.32 8.81 -36.32 2 3 1 33 280.461 5 ↓
Hi High (pH 8-9.5) 3.32 7.47 -4.6 1 3 0 28 279.453 5 ↓
Mid Mid (pH 6-8) 3.32 9.07 -86.12 3 3 2 34 281.469 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-(cyclobutylmethyl)-N7-ethyl-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-(cyclobutylmethyl)-N7-et…

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) 3.32 8.76 -37.09 2 3 1 33 280.461 5 ↓
Hi High (pH 8-9.5) 3.32 7.42 -6.71 1 3 0 28 279.453 5 ↓
Mid Mid (pH 6-8) 3.32 9.17 -86.06 3 3 2 34 281.469 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-(cyclobutylmethyl)-N2-methyl-N7-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-(cyclobutylmethyl)-N2-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) 3.82 9.53 -37.79 2 3 1 33 294.488 6 ↓
Hi High (pH 8-9.5) 3.82 8.2 -5.11 1 3 0 28 293.48 6 ↓
Mid Mid (pH 6-8) 3.82 9.93 -87.64 3 3 2 34 295.496 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-(cyclobutylmethyl)-N2-methyl-N7-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-(cyclobutylmethyl)-N2-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) 3.82 9.56 -36.8 2 3 1 33 294.488 6 ↓
Hi High (pH 8-9.5) 3.82 8.22 -5.91 1 3 0 28 293.48 6 ↓
Mid Mid (pH 6-8) 3.82 9.83 -87.71 3 3 2 34 295.496 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-(cyclobutylmethyl)-N2,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-(cyclobutylmethyl)-N2,5,…

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 7.08 -43.82 3 3 1 44 280.461 3 ↓
Hi High (pH 8-9.5) 1.57 6.75 -5.49 2 3 0 42 279.453 3 ↓
Mid Mid (pH 6-8) 1.57 7.35 -94.47 4 3 2 45 281.469 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-(cyclobutylmethyl)-N2,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-(cyclobutylmethyl)-N2,5,…

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 7.08 -43.79 3 3 1 44 280.461 3 ↓
Hi High (pH 8-9.5) 1.57 6.76 -4.37 2 3 0 42 279.453 3 ↓
Mid Mid (pH 6-8) 1.57 7.35 -94.45 4 3 2 45 281.469 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-(cyclobutylmethyl)-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-(cyclobutylmethyl)-N2-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) 0.69 6.16 -44.17 3 3 1 44 252.407 3 ↓
Hi High (pH 8-9.5) 0.69 5.84 -6.66 2 3 0 42 251.399 3 ↓
Mid Mid (pH 6-8) 0.69 6.57 -92.66 4 3 2 45 253.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-(cyclobutylmethyl)-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-(cyclobutylmethyl)-N2-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) 0.69 6.16 -44.29 3 3 1 44 252.407 3 ↓
Hi High (pH 8-9.5) 0.69 5.84 -5.42 2 3 0 42 251.399 3 ↓
Mid Mid (pH 6-8) 0.69 6.57 -92.53 4 3 2 45 253.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[cyclobutylmethyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7R)-2-[cyclobutylmethyl(methyl)…

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 6.4 -6.37 1 3 0 36 280.437 3 ↓
Mid Mid (pH 6-8) 3.27 6.8 -24.8 2 3 1 38 281.445 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[cyclobutylmethyl(methyl)amino]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7S)-2-[cyclobutylmethyl(methyl)…

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 6.4 -6.3 1 3 0 36 280.437 3 ↓
Mid Mid (pH 6-8) 3.27 6.8 -24.69 2 3 1 38 281.445 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[cyclobutylmethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7R)-2-[cyclobutylmethyl(methyl)…

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) 2.39 5.58 -7.05 1 3 0 36 252.383 3 ↓
Lo Low (pH 4.5-6) 2.39 5.99 -24.88 2 3 1 38 253.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[cyclobutylmethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7S)-2-[cyclobutylmethyl(methyl)…

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) 2.39 5.58 -6.89 1 3 0 36 252.383 3 ↓
Lo Low (pH 4.5-6) 2.39 5.99 -24.94 2 3 1 38 253.391 3 ↓

Parameters Provided:

ring.id = 220101
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 = 220101 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=220101&filter.purchasability=annotated

Embed Link to Results