Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_5720m1qfdm9c1h0uqibj5cq9e6, 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: (3R)-1,1-dioxo-N-[(1S)-1-(4-pyridyl)ethyl]thian-3-amine (3R)-1,1-dioxo-N-[(1S)-1-(4-pyri…

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) 0.56 2.57 -59.2 2 4 1 64 255.363 3 ↓
Mid Mid (pH 6-8) 0.56 1.49 -13.88 1 4 0 59 254.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-N-[(1R)-1-(4-pyridyl)ethyl]thian-3-amine (3R)-1,1-dioxo-N-[(1R)-1-(4-pyri…

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) 0.56 2.51 -59.3 2 4 1 64 255.363 3 ↓
Mid Mid (pH 6-8) 0.56 1.58 -12.96 1 4 0 59 254.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-N-[(1S)-1-(4-pyridyl)ethyl]thian-3-amine (3S)-1,1-dioxo-N-[(1S)-1-(4-pyri…

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) 0.56 2.53 -59.34 2 4 1 64 255.363 3 ↓
Mid Mid (pH 6-8) 0.56 1.57 -13.03 1 4 0 59 254.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-N-[(1R)-1-(4-pyridyl)ethyl]thian-3-amine (3S)-1,1-dioxo-N-[(1R)-1-(4-pyri…

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) 0.56 2.55 -59.05 2 4 1 64 255.363 3 ↓
Mid Mid (pH 6-8) 0.56 1.64 -15.27 1 4 0 59 254.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(2-methoxy-4-pyridyl)methyl]-1,1-dioxo-thian-3-amine (3R)-N-[(2-methoxy-4-pyridyl)met…

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) 0.40 0.38 -63.71 2 5 1 73 271.362 4 ↓
Mid Mid (pH 6-8) 0.40 -0.81 -14.1 1 5 0 68 270.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(2-methoxy-4-pyridyl)methyl]-1,1-dioxo-thian-3-amine (3S)-N-[(2-methoxy-4-pyridyl)met…

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) 0.40 0.38 -63.03 2 5 1 73 271.362 4 ↓
Mid Mid (pH 6-8) 0.40 -0.81 -14.18 1 5 0 68 270.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-(4-pyridylmethyl)thian-3-amine (3S)-3-(aminomethyl)-N-methyl-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) -0.88 -0.11 -57.93 3 5 1 78 284.405 4 ↓
Hi High (pH 8-9.5) -0.88 -0.98 -12.59 2 5 0 76 283.397 4 ↓
Lo Low (pH 4.5-6) -0.88 0.34 -109.81 4 5 2 79 285.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-(4-pyridylmethyl)thian-3-amine (3R)-3-(aminomethyl)-N-methyl-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) -0.88 -0.12 -53.76 3 5 1 78 284.405 4 ↓
Hi High (pH 8-9.5) -0.88 -0.98 -12.52 2 5 0 76 283.397 4 ↓
Lo Low (pH 4.5-6) -0.88 0.34 -105.49 4 5 2 79 285.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-ethyl-1,1-dioxo-N-(4-pyridylmethyl)thian-3-amine (3S)-3-(aminomethyl)-N-ethyl-1,1…

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) -0.51 0.49 -54.85 3 5 1 78 298.432 5 ↓
Hi High (pH 8-9.5) -0.51 0.09 -13.11 2 5 0 76 297.424 5 ↓
Lo Low (pH 4.5-6) -0.51 0.95 -107.52 4 5 2 79 299.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-ethyl-1,1-dioxo-N-(4-pyridylmethyl)thian-3-amine (3R)-3-(aminomethyl)-N-ethyl-1,1…

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) -0.51 0.45 -54.6 3 5 1 78 298.432 5 ↓
Hi High (pH 8-9.5) -0.51 -0.29 -12.58 2 5 0 76 297.424 5 ↓
Lo Low (pH 4.5-6) -0.51 0.91 -107.26 4 5 2 79 299.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(3R)-1,1-dioxothian-3-yl]amino]methyl]pyridine-2-carbonitrile 4-[[[(3R)-1,1-dioxothian-3-yl]am…

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) 0.21 1.01 -16.73 1 5 0 83 265.338 3 ↓
Mid Mid (pH 6-8) 0.21 2.21 -73.76 2 5 1 87 266.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(3S)-1,1-dioxothian-3-yl]amino]methyl]pyridine-2-carbonitrile 4-[[[(3S)-1,1-dioxothian-3-yl]am…

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) 0.21 1.01 -18.94 1 5 0 83 265.338 3 ↓
Mid Mid (pH 6-8) 0.21 2.21 -74.93 2 5 1 87 266.346 3 ↓

Parameters Provided:

ring.id = 286357
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 = 286357 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=286357&filter.purchasability=annotated

Embed Link to Results