Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_equ8b8itm4abvtmbdpqbt7a4t4, 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)-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyrrolidine-2,5-dione (3R)-3-[[(4R)-4,5,6,7-tetrahydro…

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) -0.27 2.53 -55.19 3 4 1 63 251.331 2 ↓
Hi High (pH 8-9.5) -0.27 1.85 -8.24 2 4 0 58 250.323 2 ↓
Mid Mid (pH 6-8) -0.08 -0.02 -48.39 2 4 0 69 250.323 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyrrolidine-2,5-dione (3R)-3-[[(4S)-4,5,6,7-tetrahydro…

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) -0.27 2.94 -50.1 3 4 1 63 251.331 2 ↓
Hi High (pH 8-9.5) -0.27 1.88 -8.88 2 4 0 58 250.323 2 ↓
Mid Mid (pH 6-8) -0.08 0.4 -40 2 4 0 69 250.323 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1R)-1-methylpropyl]-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyrrolidine-2,5-dio (3S)-1-[(1R)-1-methylpropyl]-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) 1.19 7.89 -48.33 2 4 1 54 307.439 4 ↓
Mid Mid (pH 6-8) 1.19 6.78 -7.63 1 4 0 49 306.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1S)-1-methylpropyl]-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyrrolidine-2,5-dio (3S)-1-[(1S)-1-methylpropyl]-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) 1.19 7.89 -48.38 2 4 1 54 307.439 4 ↓
Mid Mid (pH 6-8) 1.19 6.78 -7.64 1 4 0 49 306.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-propyl-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyrrolidine-2,5-dione (3S)-1-propyl-3-[[(4R)-4,5,6,7-t…

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) 0.86 7.02 -49.26 2 4 1 54 293.412 4 ↓
Mid Mid (pH 6-8) 0.86 5.92 -8.22 1 4 0 49 292.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-propyl-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyrrolidine-2,5-dione (3S)-1-propyl-3-[[(4S)-4,5,6,7-t…

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) 0.86 6.6 -54.21 2 4 1 54 293.412 4 ↓
Mid Mid (pH 6-8) 0.86 5.66 -7.62 1 4 0 49 292.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-isopropyl-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyrrolidine-2,5-dione (3S)-1-isopropyl-3-[[(4R)-4,5,6,…

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) 0.65 6.82 -48.56 2 4 1 54 293.412 3 ↓
Mid Mid (pH 6-8) 0.65 5.71 -7.91 1 4 0 49 292.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-isopropyl-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyrrolidine-2,5-dione (3S)-1-isopropyl-3-[[(4S)-4,5,6,…

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) 0.65 6.39 -53.51 2 4 1 54 293.412 3 ↓
Mid Mid (pH 6-8) 0.65 5.46 -7.35 1 4 0 49 292.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-methyl-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyrrolidine-2,5-dione (3S)-1-methyl-3-[[(4R)-4,5,6,7-t…

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) -0.02 5.28 -49.53 2 4 1 54 265.358 2 ↓
Mid Mid (pH 6-8) -0.02 4.17 -8.61 1 4 0 49 264.35 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-methyl-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyrrolidine-2,5-dione (3S)-1-methyl-3-[[(4S)-4,5,6,7-t…

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) -0.02 4.85 -54.62 2 4 1 54 265.358 2 ↓
Mid Mid (pH 6-8) -0.02 3.91 -8.02 1 4 0 49 264.35 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-ethyl-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyrrolidine-2,5-dione (3S)-1-ethyl-3-[[(4R)-4,5,6,7-te…

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) 0.35 6.26 -49.19 2 4 1 54 279.385 3 ↓
Mid Mid (pH 6-8) 0.35 5.16 -8.36 1 4 0 49 278.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-ethyl-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyrrolidine-2,5-dione (3S)-1-ethyl-3-[[(4S)-4,5,6,7-te…

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) 0.35 5.84 -54.2 2 4 1 54 279.385 3 ↓
Mid Mid (pH 6-8) 0.35 4.9 -7.75 1 4 0 49 278.377 3 ↓

Parameters Provided:

ring.id = 211877
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 = 211877 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=211877&filter.purchasability=annotated

Embed Link to Results