UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12501894
12501894
12501896
12501896
16052089
16052089
26268219
26268219
26268226
26268226

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Popular Name: Cyclic GMP Cyclic GMP

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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 100 0.43 Binding ≤ 10μM
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.34 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
E1BN64_BOVIN E1BN64 Phosphodiesterase 3B, Bovin 100 0.43 Binding ≤ 1μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 2400 0.34 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 2400 0.34 Binding ≤ 10μM
E1BN64_BOVIN E1BN64 Phosphodiesterase 3B, Bovin 100 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) -2.87 -8.07 -59.49 4 12 -1 178 344.2 1 ↓

Analogs

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Popular Name: 2-amino-9-[(1S,3S,6S,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 2-amino-9-[(1S,3S,6S,8R,9R)-3,9-…

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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) -2.87 -0.64 -64.14 4 12 -1 178 344.2 1 ↓

Analogs

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Popular Name: 2-amino-9-[(1S,3R,6S,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 2-amino-9-[(1S,3R,6S,8R,9R)-3,9-…

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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) -2.87 -0.64 -64.13 4 12 -1 178 344.2 1 ↓

Analogs

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Popular Name: 9-[(1R,3S,6S,8S,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-3H-pur 9-[(1R,3S,6S,8S,9R)-3,9-dihydrox…

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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) -2.57 -4.83 -89.36 2 12 -2 175 344.176 1 ↓
Mid Mid (pH 6-8) -3.03 -2.79 -54.68 3 12 -1 172 345.184 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(1R,3S,6S,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-3H-pur 9-[(1R,3S,6S,8R,9R)-3,9-dihydrox…

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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) -2.57 -5.48 -90.56 2 12 -2 175 344.176 1 ↓
Mid Mid (pH 6-8) -3.03 -3.45 -56.26 3 12 -1 172 345.184 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(1R,3S,6S,8S,9S)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-3H-pur 9-[(1R,3S,6S,8S,9S)-3,9-dihydrox…

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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) -2.57 -4.6 -90.98 2 12 -2 175 344.176 1 ↓
Mid Mid (pH 6-8) -3.03 -2.56 -55.86 3 12 -1 172 345.184 1 ↓

Analogs

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Popular Name: 9-[(1R,3S,6S,8R,9S)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-3H-pur 9-[(1R,3S,6S,8R,9S)-3,9-dihydrox…

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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) -2.57 -4.55 -92.14 2 12 -2 175 344.176 1 ↓
Mid Mid (pH 6-8) -3.03 -2.52 -58.81 3 12 -1 172 345.184 1 ↓

Analogs

42854005
42854005

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Popular Name: 2-amino-8-(2-aminoethylsulfanyl)-9-[(1R,4S,6S,7R,8R)-4,7-dihydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosph 2-amino-8-(2-aminoethylsulfanyl)…

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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) -3.15 -2.1 -84.23 7 13 0 205 420.344 4 ↓
Hi High (pH 8-9.5) -3.15 -2.49 -61.13 6 13 -1 204 419.336 4 ↓

Analogs

42854023
42854023

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Popular Name: 1,2-diamino-9-[(1S,3S,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan- 1,2-diamino-9-[(1S,3S,6R,8R,9R)-…

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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) -3.42 -0.71 -57.77 5 13 -1 193 359.215 1 ↓

Analogs

42854033
42854033

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Popular Name: [(1R,3S,6R,8R,9R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicycl [(1R,3S,6R,8R,9R)-8-(2-amino-6-o…

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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) -2.25 1.58 -93.7 7 15 0 223 487.41 9 ↓

Analogs

42854045
42854045

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Popular Name: 2-(6-aminohexylamino)-9-[(1S,3S,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4. 2-(6-aminohexylamino)-9-[(1S,3S,…

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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) -1.72 1.71 -91.34 6 13 0 191 444.385 8 ↓

Analogs

42854053
42854053

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Popular Name: [(1R,3S,6R,8R,9R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicycl [(1R,3S,6R,8R,9R)-8-(2-amino-6-o…

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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) -3.80 -1.53 -97.03 7 15 0 223 431.302 5 ↓
Hi High (pH 8-9.5) -3.80 -1.91 -58.87 6 15 -1 222 430.294 5 ↓

Analogs

38839010
38839010

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Popular Name: [(1R,4S,6S,7R,8R)-8-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicycl [(1R,4S,6S,7R,8R)-8-(2-amino-6-o…

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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) -2.54 1.6 -28.13 4 14 0 190 417.271 5 ↓

Analogs

42854079
42854079

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Popular Name: 2-amino-9-[(1S,3S,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl 2-amino-9-[(1S,3S,6R,8R,9R)-3,9-…

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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) -1.86 1.17 -61.27 3 12 -1 167 358.227 1 ↓

Parameters Provided:

ring.id = 101504
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 101504 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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