UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8580828
8580828
34333856
34333856
44198373
44198373

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Popular Name: Monoethyl fumarate Monoethyl fumarate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-4-E HM74 Nicotinic Acid GPCR (cluster #4 Of 4), Eukaryotic Eukaryotes 410 0.89 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) 0.32 3.37 -42.92 0 4 -1 66 143.118 4 ↓

Analogs

15219567
15219567
4802600
4802600

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Popular Name: Monoisopropyl FuMarate Monoisopropyl FuMarate

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-4-E HM74 Nicotinic Acid GPCR (cluster #4 Of 4), Eukaryotic Eukaryotes 4200 0.68 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) 0.68 1.93 -43.43 0 4 -1 66 157.145 4 ↓

Analogs

12405193
12405193
3875744
3875744

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Popular Name: 4-butoxy-4-oxobut-2-enoic acid 4-butoxy-4-oxobut-2-enoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-4-E HM74 Nicotinic Acid GPCR (cluster #4 Of 4), Eukaryotic Eukaryotes 760 0.71 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) 1.38 1.87 -42.49 0 4 -1 66 171.172 6 ↓

Analogs

4727133
4727133

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Popular Name: (E)-4-oxo-4-pentoxy-but-2-enoic (E)-4-oxo-4-pentoxy-but-2-enoic

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-4-E HM74 Nicotinic Acid GPCR (cluster #4 Of 4), Eukaryotic Eukaryotes 700 0.66 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) 1.88 6.72 -40.51 0 4 -1 66 185.199 7 ↓

Analogs

31361417
31361417
31361419
31361419
4567052
4567052

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Popular Name: 4-hexoxy-4-oxo-but-2-enoic 4-hexoxy-4-oxo-but-2-enoic

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-4-E HM74 Nicotinic Acid GPCR (cluster #4 Of 4), Eukaryotic Eukaryotes 2500 0.56 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) 2.39 2.11 -42.39 0 4 -1 66 199.226 8 ↓

Analogs

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Popular Name: (E)-3-(furan-2-yl)acrylic acid (E)-3-(furan-2-yl)acrylic acid

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And 66 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-4-E HM74 Nicotinic Acid GPCR (cluster #4 Of 4), Eukaryotic Eukaryotes 8100 0.71 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) 0.99 3.55 -51.57 0 3 -1 53 137.114 2 ↓

Analogs

12433062
12433062

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Popular Name: 3-(2-thienyl)acrylic acid 3-(2-thienyl)acrylic acid

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And 73 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-4-E HM74 Nicotinic Acid GPCR (cluster #4 Of 4), Eukaryotic Eukaryotes 5500 0.74 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) 1.63 4.48 -50.31 0 2 -1 40 153.182 2 ↓

Analogs

8649470
8649470
12358876
12358876
33842648
33842648
34527853
34527853
44198373
44198373

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Popular Name: Monomethyl fumarate Monomethyl fumarate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-4-E HM74 Nicotinic Acid GPCR (cluster #4 Of 4), Eukaryotic Eukaryotes 180 1.05 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) -0.06 2.45 -43.04 0 4 -1 66 129.091 3 ↓

Parameters Provided:

target.name = HCAR2-4-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'HCAR2-4-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=HCAR2-4-E&target.type=B10&filter.purchasability=purchasable

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