UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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 ↓

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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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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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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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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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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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

6242630
6242630
6477959
6477959
39287888
39287888
39287892
39287892

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Popular Name: benzoic acid, 2-[[(4-methoxyphenoxy)acetyl]amino]- benzoic acid, 2-[[(4-methoxyphen…

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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 6000 0.33 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) 2.90 0.42 -49.52 1 6 -1 87 300.29 6 ↓

Analogs

4532783
4532783

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Popular Name: trans-Cinnamic acid trans-Cinnamic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-3-E HM74 Nicotinic Acid GPCR (cluster #3 Of 4), Eukaryotic Eukaryotes 4900 0.68 Binding ≤ 10μM
Z50594-8-O Mus Musculus (cluster #8 Of 9), Other Other 180 0.86 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) 1.91 6.34 -48.78 0 2 -1 40 147.153 2 ↓

Analogs

1841718
1841718

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Popular Name: Acifran Acifran

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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 500 0.55 Binding ≤ 10μM
HCAR3-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 1), Eukaryotic Eukaryotes 4200 0.47 Binding ≤ 10μM
HCAR2-3-E HM74 Nicotinic Acid GPCR (cluster #3 Of 3), Eukaryotic Eukaryotes 520 0.55 Functional ≤ 10μM
HCAR3-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.47 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) 1.42 5.57 -41.98 0 4 -1 66 217.2 2 ↓

Analogs

10
10

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Popular Name: Acifran Acifran

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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 500 0.55 Binding ≤ 10μM
HCAR3-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 1), Eukaryotic Eukaryotes 4200 0.47 Binding ≤ 10μM
HCAR2-3-E HM74 Nicotinic Acid GPCR (cluster #3 Of 3), Eukaryotic Eukaryotes 520 0.55 Functional ≤ 10μM
HCAR3-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.47 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) 1.42 6.55 -41.27 0 4 -1 66 217.2 2 ↓

Analogs

36473113
36473113
36473114
36473114

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Popular Name: 4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid 4,5,6,7-Tetrahydro-1H-indazole-3…

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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 3500 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) 1.31 3.91 -44.57 1 4 -1 69 165.172 1 ↓

Analogs

34972389
34972389

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Popular Name: 1-isopropyl-1H-1,2,3-benzotriazole-5-carboxylic acid 1-isopropyl-1H-1,2,3-benzotriazo…

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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 0.60 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) 1.98 5.05 -48.19 0 5 -1 71 204.209 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1H-pyrazole-3-carboxylic acid 5-methyl-1H-pyrazole-3-carboxyli…

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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 900 0.94 Binding ≤ 10μM
OXDA-2-E D-amino-acid Oxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 910 0.94 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 460 0.99 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) 0.35 1.16 -43.14 1 4 -1 69 125.107 1 ↓

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-…

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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

6242630
6242630
39287895
39287895
39288702
39288702
39288879
39288879

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Popular Name: DNC009355 DNC009355

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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 1200 0.35 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 1200 0.35 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) 4.55 1.58 -48.96 1 5 -1 78 326.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MK 0354 MK 0354

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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

23304566
23304566
23307586
23307586
23307589
23307589
23313612
23313612
23328459
23328459

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Popular Name: 3-(4-isopropylphenyl)-N-[(1R)-2-methoxy-1-methyl-ethyl]-7-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxa 3-(4-isopropylphenyl)-N-[(1R)-2-…

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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 3400 0.28 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) 3.52 8.5 -10.45 1 6 0 69 366.465 6 ↓

Analogs

23307586
23307586
23307589
23307589
23313612
23313612
23304563
23304563

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Popular Name: 3-(4-isopropylphenyl)-N-[(1S)-2-methoxy-1-methyl-ethyl]-7-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxa 3-(4-isopropylphenyl)-N-[(1S)-2-…

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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 3400 0.28 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) 3.52 8.5 -10.46 1 6 0 69 366.465 6 ↓

Analogs

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Popular Name: nicotinic acid nicotinic acid

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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

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 ↓

Analogs

36473263
36473263

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Popular Name: 3-propyl-1H-pyrazole-5-carboxylic acid 3-propyl-1H-pyrazole-5-carboxyli…

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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 143 0.87 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 3900 0.69 Functional ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 6100 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) 1.43 2.68 -42.89 1 4 -1 69 153.161 3 ↓

Analogs

44242589
44242589
5686012
5686012

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Popular Name: 5-Isopropyl-1H-pyrazole-3-carboxylic acid 5-Isopropyl-1H-pyrazole-3-carbox…

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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 683 0.78 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 8300 0.65 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) 1.41 3.42 -41.95 1 4 -1 69 153.161 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Methoxymethyl-1H-pyrazole-3-carboxylic acid 5-Methoxymethyl-1H-pyrazole-3-ca…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 8700 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) 0.32 1.27 -43.16 1 5 -1 78 155.133 3 ↓

Analogs

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Popular Name: 5-Formyl-1H-pyrazole-3-carboxylic acid 5-Formyl-1H-pyrazole-3-carboxyli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 6100 0.73 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) 0.16 0.18 -44.63 1 5 -1 86 139.09 2 ↓

Analogs

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Popular Name: 3-(Hydroxymethyl)-1H-pyrazole-5-carboxylic acid 3-(Hydroxymethyl)-1H-pyrazole-5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 2500 0.78 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) -0.29 -2.14 -47.37 2 5 -1 89 141.106 2 ↓

Analogs

44242604
44242604

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Popular Name: 3-cyclopropyl-1H-pyrazole-5-carboxylic acid 3-cyclopropyl-1H-pyrazole-5-carb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.76 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) 0.72 2.66 -43.31 1 4 -1 69 151.145 2 ↓

Analogs

39134505
39134505

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Popular Name: 2-Methyl-1,3-thiazole-5-carboxylic acid 2-Methyl-1,3-thiazole-5-carboxyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 500 0.98 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) 0.39 2.18 -48.19 0 3 -1 53 142.159 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pyrimidine-5-carboxylic acid Pyrimidine-5-carboxylic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 2900 0.86 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) -0.60 2.16 -41.13 0 4 -1 66 123.091 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012544 DNC012544

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Vendors

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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 1250 0.55 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 8900 0.47 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) 2.33 5.9 -42.69 1 4 -1 69 201.205 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dihydro-2H-furo[3,4-d]pyrazole-3-carboxylic 4,6-dihydro-2H-furo[3,4-d]pyrazo…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 2700 0.71 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) 0.08 -0.15 -43.41 1 5 -1 78 153.117 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acipimox Acipimox

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 5300 0.67 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) -1.37 2.43 -49.71 0 5 -1 78 153.117 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Isothiazole-4-carboxylic acid Isothiazole-4-carboxylic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 1500 1.02 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) 0.56 1.62 -41.93 0 3 -1 53 128.132 1 ↓

Analogs

33945604
33945604
39331184
39331184

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Popular Name: 3-methylisoxazole-5-carboxylic acid 3-methylisoxazole-5-carboxylic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 1300 0.92 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) 0.46 2.25 -44.03 0 4 -1 66 126.091 1 ↓

Analogs

44242577
44242577
6658378
6658378

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Popular Name: 5-ethyl-1H-pyrazole-3-carboxylic acid 5-ethyl-1H-pyrazole-3-carboxylic…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 800 0.85 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) 0.92 1.9 -43.06 1 4 -1 69 139.134 2 ↓

Analogs

15444633
15444633
28948732
28948732

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Popular Name: 6-Methyl-1,4,5,6-tetrahydrocyclopentapyrazole-3-carboxylic acid 6-Methyl-1,4,5,6-tetrahydrocyclo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 8300 0.59 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) 1.11 4.02 -45.9 1 4 -1 69 165.172 1 ↓

Analogs

28948732
28948732
15444630
15444630

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Popular Name: 6-Methyl-1,4,5,6-tetrahydrocyclopentapyrazole-3-carboxylic acid 6-Methyl-1,4,5,6-tetrahydrocyclo…

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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 3), Eukaryotic Eukaryotes 8300 0.59 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) 1.11 4.03 -45.84 1 4 -1 69 165.172 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Chloronicotinic acid 5-Chloronicotinic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 7600 0.72 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) 1.10 2.84 -42.03 0 3 -1 53 156.548 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Fluoronicotinic acid 5-Fluoronicotinic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 5300 0.74 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) 0.58 2.41 -41.7 0 3 -1 53 140.093 1 ↓

Analogs

36473263
36473263

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Popular Name: 5-Butyl-2H-pyrazole-3-carboxylic acid 5-Butyl-2H-pyrazole-3-carboxylic…

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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 72 0.83 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 1400 0.68 Functional ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 4120 0.63 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) 1.99 3.46 -42.89 1 4 -1 69 167.188 4 ↓

Analogs

6523515
6523515

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Popular Name: 2-PYRAZINECARBOXYLIC ACID 2-PYRAZINECARBOXYLIC ACID

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 6300 0.81 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) 0.04 1.45 -48.05 0 4 -1 66 123.091 1 ↓

Parameters Provided:

annotation.name = HCAR2_HUMAN
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\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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