UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22055699
22055699

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Popular Name: (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(3S)-3-(hydroxymethyl)-1-piperidyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a- (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(3…

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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) 0.95 6.03 -13.9 2 11 0 124 446.508 5 ↓

Analogs

22055699
22055699

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(3R)-3-(hydroxymethyl)-1-piperidyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a- (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(3…

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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) 0.95 6.05 -13.82 2 11 0 124 446.508 5 ↓

Analogs

22055699
22055699
22058800
22058800

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Popular Name: ethyl ethyl

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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) 1.82 10.26 -15.07 1 12 0 130 488.545 7 ↓

Analogs

22055699
22055699
22058800
22058800

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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) 1.82 10.27 -15.27 1 12 0 130 488.545 7 ↓

Analogs

22055699
22055699

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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) 1.82 10.3 -15.07 1 12 0 130 488.545 7 ↓

Analogs

22055699
22055699
22058800
22058800

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6R,6aR)-N-ethyl-6-[6-(4-hydroxy-1-piperidyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofur (3aS,4S,6R,6aR)-N-ethyl-6-[6-(4-…

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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) -0.16 5.4 -13.88 2 11 0 124 432.481 4 ↓

Analogs

49031342
49031342
49031345
49031345
49031348
49031348
49031350
49031350
22055699
22055699

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(3S)-3-hydroxy-1-piperidyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahyd (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(3…

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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) 0.57 5.37 -13.8 2 11 0 124 432.481 4 ↓

Analogs

49031342
49031342
49031345
49031345
49031348
49031348
49031350
49031350
22055699
22055699

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(3R)-3-hydroxy-1-piperidyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahyd (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(3…

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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) 0.57 5.39 -13.81 2 11 0 124 432.481 4 ↓

Analogs

22055699
22055699
22058800
22058800

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6R,6aR)-N-ethyl-2,2-dimethyl-6-[6-(4-methyl-1-piperidyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro (3aS,4S,6R,6aR)-N-ethyl-2,2-dime…

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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) 1.96 9.33 -11.92 1 10 0 104 430.509 4 ↓

Analogs

48998074
48998074
48998075
48998075
48998280
48998280
48998281
48998281
48998456
48998456

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Popular Name: (3aR,4R,6S,6aS)-N-ethyl-4-[6-[(2R)-2-ethyl-1-piperidyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro (3aR,4R,6S,6aS)-N-ethyl-4-[6-[(2…

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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) 2.59 8.53 -11.27 1 10 0 104 444.536 5 ↓

Analogs

48998074
48998074
48998075
48998075
48998280
48998280
48998281
48998281
48998456
48998456

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4R,6S,6aS)-N-ethyl-4-[6-[(2S)-2-ethyl-1-piperidyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro (3aR,4R,6S,6aS)-N-ethyl-4-[6-[(2…

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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) 2.59 8.52 -11.13 1 10 0 104 444.536 5 ↓

Parameters Provided:

ring.id = 603180
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 = 603180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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