UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-(3-(4-Hydroxyphenyl)-1,2,4-oxadiazol-5-yl)propanamido)benzoic acid 2-(3-(3-(4-Hydroxyphenyl)-1,2,4-…

Find On: PubMed — Wikipedia — Google

Vendors

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 4), Eukaryotic Eukaryotes 460 0.34 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 6900 0.28 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) 2.86 3.66 -53 2 8 -1 128 352.326 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MK 0354 MK 0354

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic Eukaryotes 400 0.69 Binding ≤ 10μM
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 3), Eukaryotic Eukaryotes 1080 0.64 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) 0.28 1.14 -37.79 1 6 -1 81 175.175 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: nicotinic acid nicotinic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 94 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic Eukaryotes 270 1.02 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 29 1.17 Functional ≤ 10μM
Z50588-6-O Canis Familiaris (cluster #6 Of 7), Other Other 2700 0.87 Functional ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 960 0.94 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) 0.27 3.29 -45.83 0 3 -1 53 122.103 1 ↓
Lo Low (pH 4.5-6) 0.27 3.74 -46.83 1 3 0 54 123.111 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4,5,6-Tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid 1,4,5,6-Tetrahydrocyclopenta[c]p…

Find On: PubMed — Wikipedia — Google

Vendors

And 59 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic Eukaryotes 156 0.87 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 500 0.80 Functional ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 6970 0.66 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) 0.79 2.47 -47.2 1 4 -1 69 151.145 1 ↓

Parameters Provided:

annotation.name = HCAR2_MOUSE
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'HCAR2\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=HCAR2_MOUSE&filter.purchasability=purchasable

Embed Link to Results