UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-benzylpiperazin-1-yl)methyl]-1,2,3-benzotriazine-4-thione 3-[(4-benzylpiperazin-1-yl)methy…

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) 2.56 8.92 -39.76 1 5 1 38 352.487 4 ↓
Mid Mid (pH 6-8) 2.56 6.67 -10.71 0 5 0 37 351.479 4 ↓
Mid Mid (pH 6-8) 2.56 9.02 -35.37 1 5 1 38 352.487 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 2.28 9.39 -36.4 1 6 1 61 333.437 5 ↓
Mid Mid (pH 6-8) 2.28 7.05 -11.57 0 6 0 60 332.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 2.28 9.53 -36.71 1 6 1 61 333.437 5 ↓
Mid Mid (pH 6-8) 2.28 7.23 -12.88 0 6 0 60 332.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,2,3-benzotriazine-4-thione 3-(1,4-dioxa-8-azaspiro[4.5]deca…

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) 1.55 6.88 -33.97 1 6 1 54 319.41 2 ↓
Mid Mid (pH 6-8) 1.55 4.6 -11.79 0 6 0 52 318.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-1-[(4-thioxo-1,2,3-benzotriazin-3-yl)methyl]piperidine-4-carboxamide N-cyclopropyl-1-[(4-thioxo-1,2,3…

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) 1.51 7.9 -44.98 2 6 1 64 344.464 4 ↓
Mid Mid (pH 6-8) 1.51 5.59 -16.89 1 6 0 63 343.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3-methoxy-4-methylsulfanyl-phenyl)methyl-methyl-amino]methyl]-1,2,3-benzotriazine-4-thione 3-[[(3-methoxy-4-methylsulfanyl-…

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) 3.09 9.95 -43.65 1 5 1 44 373.527 6 ↓
Mid Mid (pH 6-8) 3.09 7.54 -13.92 0 5 0 43 372.519 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxypropyl)-2-[methyl-[(4-thioxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetamide N-(3-methoxypropyl)-2-[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) 1.13 5.21 -42 2 7 1 73 336.441 8 ↓
Mid Mid (pH 6-8) 1.13 2.87 -17.12 1 7 0 72 335.433 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[methyl(propyl)amino]methyl]-1,2,3-benzotriazine-4-thione 3-[[methyl(propyl)amino]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) 2.15 7.55 -34.28 1 4 1 35 249.363 4 ↓
Hi High (pH 8-9.5) 2.15 5.15 -10.09 0 4 0 34 248.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[1-[(4-thioxo-1,2,3-benzotriazin-3-yl)methyl]-4-piperidyl]methanesulfonamide N-ethyl-N-[1-[(4-thioxo-1,2,3-be…

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) 1.44 6.25 -46.65 1 7 1 73 382.535 5 ↓
Mid Mid (pH 6-8) 1.44 3.94 -16.49 0 7 0 71 381.527 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3R)-3-(morpholinomethyl)-1-piperidyl]methyl]-1,2,3-benzotriazine-4-thione 3-[[(3R)-3-(morpholinomethyl)-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) 1.92 7.29 -37.21 1 6 1 48 360.507 4 ↓
Mid Mid (pH 6-8) 1.92 6.95 -45.25 1 6 1 48 360.507 4 ↓
Mid Mid (pH 6-8) 1.92 4.96 -11.08 0 6 0 46 359.499 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S)-3-(morpholinomethyl)-1-piperidyl]methyl]-1,2,3-benzotriazine-4-thione 3-[[(3S)-3-(morpholinomethyl)-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) 1.92 7.37 -37.44 1 6 1 48 360.507 4 ↓
Mid Mid (pH 6-8) 1.92 7.11 -42.64 1 6 1 48 360.507 4 ↓
Mid Mid (pH 6-8) 1.92 5.07 -11.29 0 6 0 46 359.499 4 ↓

Parameters Provided:

ring.id = 123314
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 = 123314 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=123314&filter.purchasability=annotated

Embed Link to Results