UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-tetrahydrofuran-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulf N-[[(2S)-tetrahydrofuran-2-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) 1.38 7.31 -44.9 2 5 1 57 297.448 6 ↓
Hi High (pH 8-9.5) 1.38 5.88 -11.67 1 5 0 52 296.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-tetrahydrofuran-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulf N-[[(2R)-tetrahydrofuran-2-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) 1.38 7.32 -44.91 2 5 1 57 297.448 6 ↓
Hi High (pH 8-9.5) 1.38 5.98 -10.84 1 5 0 52 296.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[(2S)-tetrahydrofuran-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulf (1S)-1-[(2S)-tetrahydrofuran-2-y…

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) 2.06 8.04 -43.47 2 5 1 57 311.475 6 ↓
Hi High (pH 8-9.5) 2.06 6.77 -10.81 1 5 0 52 310.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[(2S)-tetrahydrofuran-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulf (1R)-1-[(2S)-tetrahydrofuran-2-y…

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) 2.06 7.76 -43.19 2 5 1 57 311.475 6 ↓
Hi High (pH 8-9.5) 2.06 6.55 -10.81 1 5 0 52 310.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[(2R)-tetrahydrofuran-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulf (1S)-1-[(2R)-tetrahydrofuran-2-y…

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) 2.06 7.79 -43.44 2 5 1 57 311.475 6 ↓
Hi High (pH 8-9.5) 2.06 6.54 -11.32 1 5 0 52 310.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[(2R)-tetrahydrofuran-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulf (1R)-1-[(2R)-tetrahydrofuran-2-y…

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) 2.06 8.01 -43.32 2 5 1 57 311.475 6 ↓
Hi High (pH 8-9.5) 2.06 7.12 -9.95 1 5 0 52 310.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-y (2S)-N-[[(2S)-tetrahydrofuran-2-…

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) 1.74 8.07 -44.93 2 5 1 57 311.475 6 ↓
Hi High (pH 8-9.5) 1.74 6.65 -11.44 1 5 0 52 310.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-y (2R)-N-[[(2S)-tetrahydrofuran-2-…

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) 1.74 8.08 -44.72 2 5 1 57 311.475 6 ↓
Hi High (pH 8-9.5) 1.74 6.77 -10.62 1 5 0 52 310.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-y (2S)-N-[[(2R)-tetrahydrofuran-2-…

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) 1.74 8.09 -44.93 2 5 1 57 311.475 6 ↓
Hi High (pH 8-9.5) 1.74 6.74 -10.33 1 5 0 52 310.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-y (2R)-N-[[(2R)-tetrahydrofuran-2-…

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) 1.74 8.08 -44.89 2 5 1 57 311.475 6 ↓
Hi High (pH 8-9.5) 1.74 6.87 -10.31 1 5 0 52 310.467 6 ↓

Parameters Provided:

ring.id = 97150
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 = 97150 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=97150&filter.purchasability=annotated

Embed Link to Results