UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: CN1CCN(CC1)C(=O)c2ccc(cc2)c3cc4c(c(c3)Cl)NC(=O)NC45CCCCC5 CN1CCN(CC1)C(=O)c2ccc(cc2)c3cc4c…

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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 7010 0.23 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 7010 0.23 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 7010 0.23 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.25 Binding ≤ 10μM
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.35 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) 4.44 -1.96 -56.59 3 6 1 65 453.994 2 ↓

Analogs

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Popular Name: 4-(chloro-oxo-BLAHyl)benzoic 4-(chloro-oxo-BLAHyl)benzoic

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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 890 0.33 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.33 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.33 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 470 0.34 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 8500 0.27 Binding ≤ 10μM
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.43 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) 5.49 -1.75 -52.85 2 5 -1 81 369.828 2 ↓

Analogs

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Popular Name: 8-chlorospiro[1,3-dihydroquinazoline-4,1'-cyclohexane]-2-one 8-chlorospiro[1,3-dihydroquinazo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 170 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) 3.84 5.66 -8.29 2 3 0 41 250.729 0 ↓

Analogs

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Popular Name: 3-ISOBUTYL-1-METHYLXANTHINE 3-ISOBUTYL-1-METHYLXANTHINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5900 0.46 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8000 0.45 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9100 0.44 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 800 0.53 Binding ≤ 10μM
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.48 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.48 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.48 Binding ≤ 10μM
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 3020 0.48 Binding ≤ 10μM
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.47 Binding ≤ 10μM
PDE7B-1-E Phosphodiesterase 7B (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.47 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.45 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.46 Functional ≤ 10μM
PDE1B-2-E Phosphodiesterase 1B (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.61 Functional ≤ 10μM
PDE1C-2-E Phosphodiesterase 1C (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.61 Functional ≤ 10μM
Q9EPR9-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.61 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 800 0.53 Binding ≤ 10μM
Z50588-1-O Canis Familiaris (cluster #1 Of 7), Other Other 5500 0.46 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3500 0.48 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 5.25 -10.93 1 6 0 73 222.248 2 ↓

Analogs

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Popular Name: Brl-50481 Brl-50481

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.50 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) 1.59 3.69 -12.86 0 6 0 83 244.272 3 ↓

Analogs

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Popular Name: Dipyridamole Dipyridamole

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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 125 0.27 Binding ≤ 10μM
CNRG-1-E Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic Eukaryotes 125 0.27 Binding ≤ 10μM
O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.20 Binding ≤ 10μM
PDE10-1-E Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.23 Binding ≤ 10μM
PDE11-1-E Phosphodiesterase 11A (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.25 Binding ≤ 10μM
PDE2A-1-E Phosphodiesterase 2A (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.21 Binding ≤ 10μM
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 500 0.25 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.25 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.25 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.25 Binding ≤ 10μM
PDE6A-1-E Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 125 0.27 Binding ≤ 10μM
PDE6B-1-E Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic Eukaryotes 125 0.27 Binding ≤ 10μM
PDE6C-1-E Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic Eukaryotes 125 0.27 Binding ≤ 10μM
PDE6D-1-E Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic Eukaryotes 125 0.27 Binding ≤ 10μM
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.24 Binding ≤ 10μM
PDE7B-1-E Phosphodiesterase 7B (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.24 Binding ≤ 10μM
PDE8A-1-E Phosphodiesterase 8A (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.20 Binding ≤ 10μM
PDE8B-1-E Phosphodiesterase 8B (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.20 Binding ≤ 10μM
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 574 0.24 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.31 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.21 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 340 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) 1.59 5.47 -11.01 4 12 0 145 504.636 12 ↓

Parameters Provided:

target.name = PDE7A-1-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 'PDE7A-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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