UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(E,1S)-1-[[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydrox [(E,1S)-1-[[(1R,4aR,8aS)-2,5,5,8…

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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) 5.70 9.5 -8.16 1 3 0 47 348.527 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(E,1S)-1-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydrox [(E,1S)-1-[[(1R,4aR,8aR)-2,5,5,8…

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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) 5.70 9.22 -7.91 1 3 0 47 348.527 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(E,1S)-1-[[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydrox [(E,1S)-1-[[(1S,4aR,8aS)-2,5,5,8…

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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) 5.70 9.75 -8.05 1 3 0 47 348.527 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(E,1S)-1-[[(1S,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydrox [(E,1S)-1-[[(1S,4aR,8aR)-2,5,5,8…

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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) 5.70 9.73 -7.83 1 3 0 47 348.527 6 ↓

Analogs

704422
704422
704423
704423
704424
704424

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1S,4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]chr 7-[[(1S,4aR,6R,8aS)-6-hydroxy-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) 5.52 10.18 -14.53 1 4 0 60 382.5 3 ↓

Analogs

4026022
4026022

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Popular Name: [(E,1S)-7-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1,5-dimethyl-hep [(E,1S)-7-[(1R,4aR,8aR)-2,5,5,8a…

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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) 7.75 15.3 -5 0 2 0 26 374.609 8 ↓

Analogs

4026022
4026022

Draw Identity 99% 90% 80% 70%

Popular Name: [(E,1S)-7-[(1S,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1,5-dimethyl-hep [(E,1S)-7-[(1S,4aR,8aR)-2,5,5,8a…

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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) 7.75 15.35 -4.82 0 2 0 26 374.609 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-5-(3-furyl [(1R)-1-[[(1S,4aS,8aS)-2,5,5,8a-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS3-2-E Dual Specificity Protein Phosphatase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 4600 0.25 Binding ≤ 10μM
MPIP1-1-E Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.25 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 4400 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 2800 0.26 Binding ≤ 10μM
DUS3_HUMAN P51452 Dual Specificity Protein Phosphatase 3, Human 4600 0.25 Binding ≤ 10μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 4400 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) 4.28 10.09 -46.19 0 5 -1 80 437.622 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-5-(3-furyl [(1S)-1-[[(1S,4aS,8aS)-2,5,5,8a-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS3-2-E Dual Specificity Protein Phosphatase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 4600 0.25 Binding ≤ 10μM
MPIP1-1-E Dual Specificity Phosphatase Cdc25A (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.25 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 4400 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 2800 0.26 Binding ≤ 10μM
DUS3_HUMAN P51452 Dual Specificity Protein Phosphatase 3, Human 4600 0.25 Binding ≤ 10μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 4400 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) 4.28 10.31 -50.75 0 5 -1 80 437.622 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(E,1S,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-8-(2, [(E,1S,2S)-1-[[(1S,4aS,8aS)-2,5,…

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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) 6.33 9.53 -50.75 2 6 -1 107 547.778 11 ↓

Parameters Provided:

ring.id = 38900
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 = 38900 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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