Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_655ce3lrjkcopa6biidc3027l0, 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

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dimethyl-1-[2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]pyrimidin-2-one 4,6-dimethyl-1-[2-[[(2S)-tetrahy…

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) 0.19 3.58 -51.11 2 5 1 61 252.338 5 ↓
Hi High (pH 8-9.5) 0.19 2.16 -16.83 1 5 0 56 251.33 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dimethyl-1-[2-[[(2R)-tetrahydrofuran-2-yl]methylamino]ethyl]pyrimidin-2-one 4,6-dimethyl-1-[2-[[(2R)-tetrahy…

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) 0.19 3.59 -54.24 2 5 1 61 252.338 5 ↓
Hi High (pH 8-9.5) 0.19 2.25 -18.14 1 5 0 56 251.33 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dimethyl-1-[2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]pyrimidin-2-one 4,6-dimethyl-1-[2-[[(1S)-1-[(2S)…

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) 0.88 4.32 -53.86 2 5 1 61 266.365 5 ↓
Hi High (pH 8-9.5) 0.88 3.32 -17.56 1 5 0 56 265.357 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dimethyl-1-[2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]pyrimidin-2-one 4,6-dimethyl-1-[2-[[(1R)-1-[(2S)…

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) 0.88 4.03 -49.18 2 5 1 61 266.365 5 ↓
Hi High (pH 8-9.5) 0.88 2.8 -16.71 1 5 0 56 265.357 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dimethyl-1-[2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]pyrimidin-2-one 4,6-dimethyl-1-[2-[[(1S)-1-[(2R)…

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) 0.88 4.06 -53.29 2 5 1 61 266.365 5 ↓
Hi High (pH 8-9.5) 0.88 2.81 -17.45 1 5 0 56 265.357 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dimethyl-1-[2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]pyrimidin-2-one 4,6-dimethyl-1-[2-[[(1R)-1-[(2R)…

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) 0.88 4.29 -48.99 2 5 1 61 266.365 5 ↓
Hi High (pH 8-9.5) 0.88 3.05 -16.08 1 5 0 56 265.357 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]pyrimidin-2-one 1-[2-[[(2S)-tetrahydrofuran-2-yl…

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) -0.79 2.53 -55.1 2 5 1 61 224.284 5 ↓
Hi High (pH 8-9.5) -0.79 1.11 -21.37 1 5 0 56 223.276 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(2R)-tetrahydrofuran-2-yl]methylamino]ethyl]pyrimidin-2-one 1-[2-[[(2R)-tetrahydrofuran-2-yl…

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) -0.79 2.54 -52.29 2 5 1 61 224.284 5 ↓
Hi High (pH 8-9.5) -0.79 1.2 -18.18 1 5 0 56 223.276 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]pyrimidin-2-one 1-[2-[[(1S)-1-[(2S)-tetrahydrofu…

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) -0.11 3.27 -50.94 2 5 1 61 238.311 5 ↓
Hi High (pH 8-9.5) -0.11 2 -16.57 1 5 0 56 237.303 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]pyrimidin-2-one 1-[2-[[(1R)-1-[(2S)-tetrahydrofu…

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) -0.11 2.97 -53.89 2 5 1 61 238.311 5 ↓
Hi High (pH 8-9.5) -0.11 1.78 -17.78 1 5 0 56 237.303 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]pyrimidin-2-one 1-[2-[[(1S)-1-[(2R)-tetrahydrofu…

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) -0.11 3 -50.55 2 5 1 61 238.311 5 ↓
Hi High (pH 8-9.5) -0.11 1.75 -17.11 1 5 0 56 237.303 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]pyrimidin-2-one 1-[2-[[(1R)-1-[(2R)-tetrahydrofu…

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) -0.11 3.23 -54.62 2 5 1 61 238.311 5 ↓
Hi High (pH 8-9.5) -0.11 2.34 -17.97 1 5 0 56 237.303 5 ↓

Parameters Provided:

ring.id = 69377
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 = 69377 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=69377&filter.purchasability=annotated

Embed Link to Results