Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_8j3l2737ifmviu67i4bv19gnm4, 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: (1S)-N'-[(3R)-1,1-dioxothian-3-yl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(3R)-1,1-dioxothian-3-y…

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) 0.76 1.65 -54.98 2 5 1 67 287.405 5 ↓
Mid Mid (pH 6-8) 0.76 0.16 -11.91 1 5 0 63 286.397 5 ↓
Mid Mid (pH 6-8) 0.76 2.68 -46.72 2 5 1 64 287.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-[(3R)-1,1-dioxothian-3-yl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(3R)-1,1-dioxothian-3-y…

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) 0.76 1.75 -55.45 2 5 1 67 287.405 5 ↓
Mid Mid (pH 6-8) 0.76 2.52 -46.01 2 5 1 64 287.405 5 ↓
Mid Mid (pH 6-8) 0.76 0.66 -11.64 1 5 0 63 286.397 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-[(3S)-1,1-dioxothian-3-yl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(3S)-1,1-dioxothian-3-y…

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) 0.76 1.83 -55.38 2 5 1 67 287.405 5 ↓
Mid Mid (pH 6-8) 0.76 2.67 -46.09 2 5 1 64 287.405 5 ↓
Mid Mid (pH 6-8) 0.76 0.14 -13.21 1 5 0 63 286.397 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-[(3S)-1,1-dioxothian-3-yl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(3S)-1,1-dioxothian-3-y…

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) 0.76 1.76 -54.77 2 5 1 67 287.405 5 ↓
Mid Mid (pH 6-8) 0.76 2.52 -49.39 2 5 1 64 287.405 5 ↓
Mid Mid (pH 6-8) 0.76 0.67 -12.05 1 5 0 63 286.397 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-2-(2-furyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-2-(2-furyl)-1-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) 1.28 3.19 -49.7 2 4 1 64 258.363 4 ↓
Hi High (pH 8-9.5) 1.28 2.19 -11.68 1 4 0 59 257.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-2-(2-furyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-2-(2-furyl)-1-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) 1.28 3.12 -50.93 2 4 1 64 258.363 4 ↓
Hi High (pH 8-9.5) 1.28 2.19 -11.58 1 4 0 59 257.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-2-(2-furyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-2-(2-furyl)-1-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) 1.28 3.15 -49.32 2 4 1 64 258.363 4 ↓
Hi High (pH 8-9.5) 1.28 2.16 -11.44 1 4 0 59 257.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-2-(2-furyl)-1-methyl-ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-2-(2-furyl)-1-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) 1.28 3.16 -51.98 2 4 1 64 258.363 4 ↓
Hi High (pH 8-9.5) 1.28 2.19 -13.75 1 4 0 59 257.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(3R)-1,1-dioxothian-3-yl]amino]-1-(2-furyl)ethanol (1R)-2-[[(3R)-1,1-dioxothian-3-y…

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) -0.04 -0.58 -58.41 3 5 1 84 260.335 4 ↓
Hi High (pH 8-9.5) -0.04 -1.78 -13.01 2 5 0 80 259.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(3R)-1,1-dioxothian-3-yl]amino]-1-(2-furyl)ethanol (1S)-2-[[(3R)-1,1-dioxothian-3-y…

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) -0.04 -0.44 -58.06 3 5 1 84 260.335 4 ↓
Hi High (pH 8-9.5) -0.04 -1.66 -13.22 2 5 0 80 259.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(3S)-1,1-dioxothian-3-yl]amino]-1-(2-furyl)ethanol (1R)-2-[[(3S)-1,1-dioxothian-3-y…

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) -0.04 -0.58 -58.11 3 5 1 84 260.335 4 ↓
Hi High (pH 8-9.5) -0.04 -1.76 -13.65 2 5 0 80 259.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(3S)-1,1-dioxothian-3-yl]amino]-1-(2-furyl)ethanol (1S)-2-[[(3S)-1,1-dioxothian-3-y…

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) -0.04 -0.43 -58.43 3 5 1 84 260.335 4 ↓
Hi High (pH 8-9.5) -0.04 -1.66 -14.4 2 5 0 80 259.327 4 ↓

Parameters Provided:

ring.id = 286361
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 = 286361 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=286361&filter.purchasability=annotated

Embed Link to Results