Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_m0mqkonr4gj6se228m16q0vih3, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45227755
45227755
24487008
24487008
24487014
24487014

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(hydroxymethyl)-1-piperidyl]-[3-[[4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone [(3S)-3-(hydroxymethyl)-1-piperi…

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) 3.95 10.91 -14.93 3 7 0 90 417.513 6 ↓
Lo Low (pH 4.5-6) 3.95 11.3 -47.65 4 7 1 92 418.521 6 ↓

Analogs

45227755
45227755
24487008
24487008
24487014
24487014

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(hydroxymethyl)-1-piperidyl]-[3-[[4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone [(3R)-3-(hydroxymethyl)-1-piperi…

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) 3.95 10.85 -15.59 3 7 0 90 417.513 6 ↓
Lo Low (pH 4.5-6) 3.95 11.26 -48.42 4 7 1 92 418.521 6 ↓

Analogs

39301228
39301228
39301229
39301229
39301230
39301230

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-hydroxy-1-piperidyl]-[3-[[4-(3-methylanilino)pyrimidin-2-yl]amino]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) 3.57 10.27 -12.03 3 7 0 90 403.486 5 ↓
Lo Low (pH 4.5-6) 3.57 10.67 -44.75 4 7 1 92 404.494 5 ↓

Analogs

39301228
39301228
39301229
39301229
39301230
39301230

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-hydroxy-1-piperidyl]-[3-[[4-(3-methylanilino)pyrimidin-2-yl]amino]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) 3.57 10.29 -11.74 3 7 0 90 403.486 5 ↓
Lo Low (pH 4.5-6) 3.57 10.69 -44.12 4 7 1 92 404.494 5 ↓

Analogs

39301251
39301251
39301252
39301252
39301253
39301253
39301254
39301254
45227755
45227755

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-ethyl-1-piperidyl]-[3-[[4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone [(2R)-2-ethyl-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) 5.58 14.74 -13.91 2 6 0 70 415.541 6 ↓
Lo Low (pH 4.5-6) 5.58 14.42 -36.56 3 6 1 71 416.549 6 ↓

Analogs

39301251
39301251
39301252
39301252
39301253
39301253
39301254
39301254
45227755
45227755

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-ethyl-1-piperidyl]-[3-[[4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone [(2S)-2-ethyl-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) 5.58 14.74 -13.97 2 6 0 70 415.541 6 ↓
Lo Low (pH 4.5-6) 5.58 14.42 -36.6 3 6 1 71 416.549 6 ↓

Parameters Provided:

ring.id = 603093
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 = 603093 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=603093&filter.purchasability=annotated

Embed Link to Results