UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl 9H-beta-carboline-3-carboxylate ethyl 9H-beta-carboline-3-carbox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 5 0.65 Binding ≤ 10μM
GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 5 0.65 Binding ≤ 10μM
GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 27 0.59 Binding ≤ 10μM
GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 27 0.59 Binding ≤ 10μM
GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 2700 0.43 Binding ≤ 10μM
GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 2700 0.43 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRB2-6-E GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRD-5-E GABA Receptor Delta Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRE-5-E GABA Receptor Epsilon Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
GBRP-5-E GABA Receptor Pi Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRR1-1-E GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRR2-1-E GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.47 Binding ≤ 10μM
Q91ZM7-1-E GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 5 0.65 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) 3.04 6.49 -9.28 1 4 0 55 240.262 3 ↓
Mid Mid (pH 6-8) 3.04 6.94 -33.36 2 4 1 56 241.27 3 ↓

Analogs

538404
538404

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Popular Name: Tadalafil Tadalafil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.34 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) 2.36 6.9 -12.89 1 7 0 75 389.411 1 ↓

Analogs

3993855
3993855
8204637
8204637
8204642
8204642

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Popular Name: Cialis Cialis

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.25 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) 2.36 6.9 -12.95 1 7 0 75 389.411 1 ↓

Analogs

15953621
15953621
15953622
15953622
2154323
2154323

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Popular Name: butyl-(p-tolyl)BLAHdione butyl-(p-tolyl)BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.35 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 350 0.30 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) 4.36 11.37 -9.12 1 5 0 56 401.51 4 ↓

Analogs

2154323
2154323

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Popular Name: butyl-(p-tolyl)BLAHdione butyl-(p-tolyl)BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.35 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 350 0.30 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) 4.36 11.42 -10.63 1 5 0 56 401.51 4 ↓

Analogs

2150638
2150638

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Popular Name: cyclopentyl-(4-methoxyphenyl)BLAHdione cyclopentyl-(4-methoxyphenyl)BLA…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.34 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 200 0.29 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) 3.93 -1.56 -9.51 1 6 0 66 429.52 3 ↓

Analogs

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Popular Name: benzyl-(4-methoxyphenyl)BLAHdione benzyl-(4-methoxyphenyl)BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 18 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) 4.47 12.01 -10.6 1 6 0 66 437.499 4 ↓

Analogs

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Popular Name: (6R,12aR)-2-butyl-6-(4-chlorophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinon (6R,12aR)-2-butyl-6-(4-chlorophe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.37 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) 4.59 -1.3 -9.18 1 5 0 56 421.928 4 ↓

Analogs

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Popular Name: (6S,12aR)-2-butyl-6-(4-chlorophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinon (6S,12aR)-2-butyl-6-(4-chlorophe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.37 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) 4.59 -0.47 -10.22 1 5 0 56 421.928 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Milrinone Milrinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
E1BN64-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.53 Binding ≤ 10μM
O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.46 Binding ≤ 10μM
PDE3A-2-E Phosphodiesterase 3A (cluster #2 Of 2), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
PDE3B-2-E Phosphodiesterase 3B (cluster #2 Of 2), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE5A-2-E Phosphodiesterase 5A (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.46 Binding ≤ 10μM
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.54 Binding ≤ 10μM
Q9XSW7-1-E Phosphodiesterase 3A (cluster #1 Of 1), Eukaryotic Eukaryotes 843 0.53 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.47 Functional ≤ 10μM
Z102213-1-O Blood (cluster #1 Of 2), Other Other 4700 0.47 Functional ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 122 0.60 Functional ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 4700 0.47 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 9000 0.44 Functional ≤ 10μM
Z50588-6-O Canis Familiaris (cluster #6 Of 7), Other Other 700 0.54 Functional ≤ 10μM
Z50589-1-O Felis Catus (cluster #1 Of 2), Other Other 7700 0.45 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) 0.94 4.19 -16.01 1 4 0 70 211.224 1 ↓
Hi High (pH 8-9.5) 1.40 2.16 -43.19 0 4 -1 73 210.216 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SILDENAFIL CITRATE SILDENAFIL CITRATE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNCG-1-E Phosphodiesterase 6H (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.31 Binding ≤ 10μM
CNRG-1-E Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.31 Binding ≤ 10μM
E1BN64-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 9200 0.21 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5480 0.22 Binding ≤ 10μM
O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.23 Binding ≤ 10μM
PDE10-1-E Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.23 Binding ≤ 10μM
PDE11-1-E Phosphodiesterase 11A (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.23 Binding ≤ 10μM
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.27 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.28 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.28 Binding ≤ 10μM
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.22 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.22 Binding ≤ 10μM
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 4600 0.23 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.35 Binding ≤ 10μM
PDE6A-1-E Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.31 Binding ≤ 10μM
PDE6B-1-E Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.31 Binding ≤ 10μM
PDE6C-1-E Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.31 Binding ≤ 10μM
PDE6D-1-E Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.30 Binding ≤ 10μM
PDE9A-1-E Phosphodiesterase 9A (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.23 Binding ≤ 10μM
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.34 Binding ≤ 10μM
Q9EPR9-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.28 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.34 Functional ≤ 10μM
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.33 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 38 0.31 Functional ≤ 10μM
Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 8), Other Other 8 0.34 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) 2.51 4.42 -15.04 1 10 0 113 474.587 7 ↓
Mid Mid (pH 6-8) 2.51 4.17 -20.18 1 10 0 113 474.587 7 ↓
Mid Mid (pH 6-8) 2.97 2.87 -54.77 0 10 -1 117 473.579 7 ↓

Analogs

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Popular Name: Zaprinast Zaprinast

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNCG-1-E Phosphodiesterase 6H (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CNRG-1-E Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 9400 0.35 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 9400 0.35 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 8760 0.35 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.44 Binding ≤ 10μM
PDE6A-1-E Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
PDE6B-1-E Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
PDE6C-1-E Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
PDE6D-1-E Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
Q9EPR9-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 9400 0.35 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.35 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 4750 0.37 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9000 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) 2.59 2.82 -126.49 0 7 -2 98 269.264 4 ↓
Mid Mid (pH 6-8) 2.59 2.52 -46.12 1 7 -1 100 270.272 4 ↓
Mid Mid (pH 6-8) 2.59 2.48 -50.96 1 7 -1 100 270.272 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Trequinsin Trequinsin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.25 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.25 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) 1.12 11.65 -30.45 1 6 1 56 406.506 4 ↓

Analogs

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Popular Name: 3-Isobutyl-8-(methoxymethyl)-1-methyl-1H-purine-2,6(3H,7H)-dione 3-Isobutyl-8-(methoxymethyl)-1-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.38 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 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) 1.18 4.24 -8.39 1 7 0 82 266.301 4 ↓

Analogs

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Popular Name: 1,3-benzodioxol-5-ylBLAHdione 1,3-benzodioxol-5-ylBLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.40 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 600 0.31 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) 2.12 -4.31 -12.06 2 7 0 84 375.384 1 ↓

Analogs

6310444
6310444
16042613
16042613
16042614
16042614
2150638
2150638

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Popular Name: butyl-(4-methoxyphenyl)-BLAHdione butyl-(4-methoxyphenyl)-BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.32 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) 3.96 -0.9 -10.75 1 6 0 65 417.509 5 ↓

Analogs

15955219
15955219
15955220
15955220
16042613
16042613
16042614
16042614
2150638
2150638

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Popular Name: butyl-(4-methoxyphenyl)-BLAHdione butyl-(4-methoxyphenyl)-BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1500 0.26 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) 3.96 -1.14 -10.73 1 6 0 65 417.509 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-(4-methoxyphenyl)BLAHdione benzyl-(4-methoxyphenyl)BLAHdione

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 18 0.33 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 18 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) 4.47 12.36 -10.39 1 6 0 66 437.499 4 ↓

Analogs

2149592
2149592
2149595
2149595

Draw Identity 99% 90% 80% 70%

Popular Name: butyl-phenyl-BLAHdione butyl-phenyl-BLAHdione

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 91 0.34 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) 3.91 10.69 -9.05 1 5 0 56 387.483 4 ↓

Analogs

2149592
2149592
2149595
2149595

Draw Identity 99% 90% 80% 70%

Popular Name: butyl-phenyl-BLAHdione butyl-phenyl-BLAHdione

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 91 0.34 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) 3.91 11.27 -10.56 1 5 0 56 387.483 4 ↓

Analogs

8204637
8204637
8204642
8204642
538404
538404

Draw Identity 99% 90% 80% 70%

Popular Name: Tadalafil Tadalafil

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Vendors

And 23 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNCG-1-E Phosphodiesterase 6H (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.29 Binding ≤ 10μM
CNRG-1-E Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.29 Binding ≤ 10μM
PDE11-1-E Phosphodiesterase 11A (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.35 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
PDE6A-1-E Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.29 Binding ≤ 10μM
PDE6B-1-E Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.29 Binding ≤ 10μM
PDE6C-1-E Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.29 Binding ≤ 10μM
PDE6D-1-E Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic Eukaryotes 5100 0.26 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 500 0.30 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) 2.36 6.81 -13.33 1 7 0 75 389.411 1 ↓

Parameters Provided:

annotation.name = PDE5A_BOVIN
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 'PDE5A\\_BOVIN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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