UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 3.59 11.55 -43.02 1 7 1 69 390.504 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 3.16 10.76 -45.23 1 7 1 69 376.477 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[1-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-piperidyl]ethanesulfonamide N-methyl-N-[1-[(5-methyl-2-oxo-1…

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) 1.86 7.47 -53.37 1 7 1 77 368.479 5 ↓
Mid Mid (pH 6-8) 1.86 5.14 -17.84 0 7 0 76 367.471 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[1-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-4-piperidyl]ethanesulfonamide N-methyl-N-[1-[(2-oxo-1,3-benzox…

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) 1.43 6.8 -54.24 1 7 1 77 354.452 5 ↓
Mid Mid (pH 6-8) 1.43 4.47 -18.62 0 7 0 76 353.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[1-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-piperidyl]methanesulfonamide N-ethyl-N-[1-[(5-methyl-2-oxo-1,…

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) 1.86 7.39 -57.99 1 7 1 77 368.479 5 ↓
Mid Mid (pH 6-8) 1.86 5.04 -19.72 0 7 0 76 367.471 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[1-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-4-piperidyl]methanesulfonamide N-ethyl-N-[1-[(2-oxo-1,3-benzoxa…

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) 1.43 6.59 -55.39 1 7 1 77 354.452 5 ↓
Mid Mid (pH 6-8) 1.43 4.28 -18.5 0 7 0 76 353.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-piperidyl]-N-ethyl-methanesulfonamide N-[1-[(6-chloro-2-oxo-1,3-benzox…

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) 2.09 7.22 -62.64 1 7 1 77 388.897 5 ↓
Mid Mid (pH 6-8) 2.09 4.88 -19.36 0 7 0 76 387.889 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-3-piperidyl]methanesulfonamide N-[(3R)-1-[(2-oxo-1,3-benzoxazol…

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) 0.81 4.13 -55.6 2 7 1 86 326.398 4 ↓
Hi High (pH 8-9.5) 0.81 1.79 -21.71 1 7 0 85 325.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[(2-oxo-1,3-benzoxazol…

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) 0.81 4.3 -60.25 2 7 1 86 326.398 4 ↓
Hi High (pH 8-9.5) 0.81 1.95 -20.01 1 7 0 85 325.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-3-[(4-methoxy-1-piperidyl)methyl]-1,3-benzoxazol-2-one 6-bromo-3-[(4-methoxy-1-piperidy…

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) 1.69 7.85 -47.75 1 5 1 49 342.213 3 ↓
Hi High (pH 8-9.5) 1.69 5.52 -11.07 0 5 0 48 341.205 3 ↓

Analogs

42108728
42108728

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-3-piperidyl]methyl]methanesulfonamide N-[[(3R)-1-[(2-oxo-1,3-benzoxazo…

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) 1.19 5 -55.51 2 7 1 86 340.425 5 ↓
Hi High (pH 8-9.5) 1.19 2.64 -18.83 1 7 0 85 339.417 5 ↓

Analogs

42108726
42108726

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-3-piperidyl]methyl]methanesulfonamide N-[[(3S)-1-[(2-oxo-1,3-benzoxazo…

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) 1.19 5.1 -54.81 2 7 1 86 340.425 5 ↓
Hi High (pH 8-9.5) 1.19 2.74 -19.68 1 7 0 85 339.417 5 ↓

Parameters Provided:

ring.id = 188801
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 = 188801 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188801&filter.purchasability=annotated

Embed Link to Results