Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_8fmmk37q4apndafq04oh4nif97, 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

20721727
20721727
22055084
22055084
33794457
33794457
33794458
33794458
33794459
33794459

Draw Identity 99% 90% 80% 70%

Popular Name: Conduritol b epoxide Conduritol b epoxide

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 8900 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLCM_MOUSE P17439 Beta-glucocerebrosidase, Mouse 8900 0.64 Binding ≤ 10μM

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) -2.15 -9.59 -15.16 4 5 0 93 162.141 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,3R,4S,5R,6S)-5-bromo-7-oxabicyclo[4.1.0]heptane-2,3,4-triol (1S,2R,3R,4S,5R,6S)-5-bromo-7-ox…

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) -1.00 -5.57 -5.27 3 4 0 73 225.038 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Violaxanthin Violaxanthin

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) 8.99 15.16 -11.09 2 4 0 66 600.884 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9'-cis-neoxanthin 9'-cis-neoxanthin

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) 8.70 14.22 -10.1 3 4 0 73 600.884 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-cis-violaxanthin 9-cis-violaxanthin

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) 8.99 15.15 -11.06 2 4 0 66 600.884 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: C13454; Xanthoxic acid C13454; Xanthoxic acid

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) 2.40 4.32 -58.01 1 4 -1 73 265.329 3 ↓
Lo Low (pH 4.5-6) 2.40 2.29 -11.32 2 4 0 70 266.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al (3S,5R,6S)-5,6-epoxy-3-hydroxy-5…

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) 6.14 10.39 -12.92 1 3 0 50 382.544 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al; CPD-7280 (3S,5R,6S)-5,6-epoxy-3-hydroxy-5…

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) 5.97 11.02 -10 1 3 0 50 382.544 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-epoxy-3-hydroxy-12'-apo-beta-caroten-12'-al; CPD-7197 5,6-epoxy-3-hydroxy-12'-apo-beta…

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) 6.66 11.46 -14.07 1 3 0 50 408.582 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-epoxy-3-hydroxy-12'-apo-beta-caroten-12'-al; CPD-7197 5,6-epoxy-3-hydroxy-12'-apo-beta…

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) 6.66 11.63 -12.19 1 3 0 50 408.582 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-Difluoro-7-oxa-bicyclo[4.1.0]heptane 2,2-Difluoro-7-oxa-bicyclo[4.1.0…

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) 1.68 2.78 -6.49 0 1 0 13 134.125 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-Difluoro-7-oxa-bicyclo[4.1.0]heptane 2,2-Difluoro-7-oxa-bicyclo[4.1.0…

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) 1.68 2.7 -4.81 0 1 0 13 134.125 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-5,5-difluoro-1-methyl-7-oxabicyclo[4.1.0]heptane (1R,6R)-5,5-difluoro-1-methyl-7-…

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) 2.13 3.4 -6.52 0 1 0 13 148.152 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-5,5-difluoro-1-methyl-7-oxabicyclo[4.1.0]heptane (1S,6S)-5,5-difluoro-1-methyl-7-…

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) 2.13 3.4 -6.53 0 1 0 13 148.152 0 ↓

Analogs

42921868
42921868
42921870
42921870

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R,4S,5R,6R)-4-acetoxy-3-[(2R,4S)-4,5-dihydroxy-5-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-1-methy [(1R,3R,4S,5R,6R)-4-acetoxy-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) 4.11 9.85 -19.01 2 9 0 132 508.608 13 ↓

Analogs

42921868
42921868
42921870
42921870

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R,4S,5S,6R)-4-acetoxy-3-[(2R,4S)-4,5-dihydroxy-5-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-1-methy [(1R,3R,4S,5S,6R)-4-acetoxy-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) 4.11 10.03 -16.88 2 9 0 132 508.608 13 ↓

Analogs

42921868
42921868
42921870
42921870

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R,4S,5R,6R)-4-acetoxy-3-[(2S,4S)-4,5-dihydroxy-5-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-1-methy [(1R,3R,4S,5R,6R)-4-acetoxy-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) 4.11 8.87 -16.89 2 9 0 132 508.608 13 ↓

Analogs

42921868
42921868
42921870
42921870

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R,4S,5S,6R)-4-acetoxy-3-[(2S,4S)-4,5-dihydroxy-5-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-1-methy [(1R,3R,4S,5S,6R)-4-acetoxy-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) 4.11 9.02 -15.7 2 9 0 132 508.608 13 ↓

Parameters Provided:

ring.id = 42701
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 = 42701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42701&filter.purchasability=annotated

Embed Link to Results