UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-hydroxy-1-piperidyl]-[3-(quinazolin-4-ylamino)phenyl]methanone [(3S)-3-hydroxy-1-piperidyl]-[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) 2.35 7.31 -14.88 2 6 0 78 348.406 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-hydroxy-1-piperidyl]-[3-(quinazolin-4-ylamino)phenyl]methanone [(3R)-3-hydroxy-1-piperidyl]-[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) 2.35 7.31 -17.51 2 6 0 78 348.406 3 ↓

Analogs

39264669
39264669

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-ethyl-1-piperidyl]-[3-(quinazolin-4-ylamino)phenyl]methanone [(2R)-2-ethyl-1-piperidyl]-[3-(q…

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) 4.37 11.83 -16.48 1 5 0 58 360.461 4 ↓

Analogs

39264669
39264669

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-ethyl-1-piperidyl]-[3-(quinazolin-4-ylamino)phenyl]methanone [(2S)-2-ethyl-1-piperidyl]-[3-(q…

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) 4.37 11.83 -17.11 1 5 0 58 360.461 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(6-bromoquinazolin-4-yl)amino]phenyl]-[(3S)-3-(hydroxymethyl)-1-piperidyl]methanone [3-[(6-bromoquinazolin-4-yl)amin…

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) 3.52 8.54 -18.69 2 6 0 78 441.329 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(6-bromoquinazolin-4-yl)amino]phenyl]-[(3R)-3-(hydroxymethyl)-1-piperidyl]methanone [3-[(6-bromoquinazolin-4-yl)amin…

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) 3.52 8.57 -14.21 2 6 0 78 441.329 4 ↓

Analogs

39264663
39264663
39264664
39264664

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(6-bromoquinazolin-4-yl)amino]phenyl]-[(3S)-3-hydroxy-1-piperidyl]methanone [3-[(6-bromoquinazolin-4-yl)amin…

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) 3.14 7.91 -15.23 2 6 0 78 427.302 3 ↓

Analogs

39264663
39264663
39264664
39264664

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(6-bromoquinazolin-4-yl)amino]phenyl]-[(3R)-3-hydroxy-1-piperidyl]methanone [3-[(6-bromoquinazolin-4-yl)amin…

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) 3.14 7.91 -11 2 6 0 78 427.302 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(6-bromoquinazolin-4-yl)amino]phenyl]-[(2R)-2-ethyl-1-piperidyl]methanone [3-[(6-bromoquinazolin-4-yl)amin…

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) 5.15 12.44 -13.4 1 5 0 58 439.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(6-bromoquinazolin-4-yl)amino]phenyl]-[(2S)-2-ethyl-1-piperidyl]methanone [3-[(6-bromoquinazolin-4-yl)amin…

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) 5.15 12.44 -13.77 1 5 0 58 439.357 4 ↓

Parameters Provided:

ring.id = 536531
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 = 536531 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=536531&filter.purchasability=annotated

Embed Link to Results