Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_no5sa90n7mgdfq7v85dlfrf3p5, 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: 2-(difluoromethyl)-5-isopentyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione 2-(difluoromethyl)-5-isopentyl-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 3), Eukaryotic Eukaryotes 275 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 275 0.46 Functional ≤ 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) 2.96 3.61 -33.54 0 5 -1 79 283.254 4 ↓
Mid Mid (pH 6-8) 2.51 5.35 -11.67 1 5 0 76 284.262 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-2-phenethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione 5-ethyl-2-phenethyl-3H-pyrano[2,…

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) 3.24 5.51 -35.6 0 5 -1 79 295.318 4 ↓
Mid Mid (pH 6-8) 2.78 7.89 -13 1 5 0 76 296.326 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-2-(trifluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione 5-ethyl-2-(trifluoromethyl)-3H-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 3), Eukaryotic Eukaryotes 1261 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 1261 0.46 Functional ≤ 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 1.6 -30.01 0 5 -1 79 259.163 2 ↓
Lo Low (pH 4.5-6) 1.70 3.37 -7.85 1 5 0 76 260.171 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-cyclobutylethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione 5-(2-cyclobutylethyl)-2-(difluor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 3), Eukaryotic Eukaryotes 108 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 108 0.46 Functional ≤ 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) 2.62 4.39 -34.1 0 5 -1 79 295.265 4 ↓
Mid Mid (pH 6-8) 2.17 6.15 -11.65 1 5 0 76 296.273 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclobutyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione 5-cyclobutyl-2-(difluoromethyl)-…

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) 1.53 2.66 -34.64 0 5 -1 79 267.211 2 ↓
Mid Mid (pH 6-8) 1.07 4.4 -11.73 1 5 0 76 268.219 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione 5-(cyclobutylmethyl)-2-(difluoro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 3), Eukaryotic Eukaryotes 821 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 821 0.43 Functional ≤ 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) 2.11 3.58 -34.7 0 5 -1 79 281.238 3 ↓
Mid Mid (pH 6-8) 1.65 5.35 -11.93 1 5 0 76 282.246 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-cyclobutylpropyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione 5-(3-cyclobutylpropyl)-2-(difluo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 3), Eukaryotic Eukaryotes 479 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 479 0.40 Functional ≤ 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) 2.90 5.17 -34.48 0 5 -1 79 309.292 5 ↓
Mid Mid (pH 6-8) 2.44 6.92 -11.78 1 5 0 76 310.3 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(difluoromethyl)-5-[2-(3-methylcyclobutyl)ethyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione 2-(difluoromethyl)-5-[2-(3-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 3), Eukaryotic Eukaryotes 379 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 379 0.41 Functional ≤ 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) 3.10 4.97 -34.17 0 5 -1 79 309.292 4 ↓
Mid Mid (pH 6-8) 2.64 6.74 -11.56 1 5 0 76 310.3 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(difluoromethyl)-5-(2-spiro[2.3]hexan-5-ylethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione 2-(difluoromethyl)-5-(2-spiro[2.…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 3), Eukaryotic Eukaryotes 130 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 130 0.42 Functional ≤ 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) 2.80 5.78 -34.23 0 5 -1 79 321.303 4 ↓
Mid Mid (pH 6-8) 2.35 7.54 -11.8 1 5 0 76 322.311 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(difluoromethyl)-5-[3-(1-ethylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione 2-(difluoromethyl)-5-[3-(1-ethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 3), Eukaryotic Eukaryotes 327 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 327 0.39 Functional ≤ 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) 3.18 5.76 -34.58 0 5 -1 79 323.319 6 ↓
Mid Mid (pH 6-8) 2.72 7.5 -11.74 1 5 0 76 324.327 6 ↓

Parameters Provided:

ring.id = 465918
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 = 465918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=465918&filter.purchasability=annotated

Embed Link to Results