UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,6R,9R,12S)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxo-hexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pent (3R,6R,9R,12S)-3,6-dibenzyl-9-[6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 0.11 0.32 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 0.11 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) 1.86 9.66 -44.64 3 10 0 137 588.705 11 ↓

Analogs

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Popular Name: (3R,6R,9R,12R)-9-benzyl-3-(7-chloro-6-oxo-heptyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan (3R,6R,9R,12R)-9-benzyl-3-(7-chl…

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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) 1.17 8.35 -21.59 3 9 0 125 519.042 9 ↓

Analogs

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Popular Name: (3R,6S,9R,12R)-9-benzyl-3-(7-chloro-6-oxo-heptyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan (3R,6S,9R,12R)-9-benzyl-3-(7-chl…

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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) 1.17 8.22 -21.09 3 9 0 125 519.042 9 ↓

Analogs

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Popular Name: (3S,6R,9R,12R)-9-benzyl-3-(7-chloro-6-oxo-heptyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan (3S,6R,9R,12R)-9-benzyl-3-(7-chl…

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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) 1.17 8.54 -19.33 3 9 0 125 519.042 9 ↓

Analogs

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Popular Name: (3S,6S,9R,12R)-9-benzyl-3-(7-chloro-6-oxo-heptyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan (3S,6S,9R,12R)-9-benzyl-3-(7-chl…

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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) 1.17 8.41 -18.81 3 9 0 125 519.042 9 ↓

Analogs

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Popular Name: (3R,6R,9R,12R)-3-(7-diazo-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5, (3R,6R,9R,12R)-3-(7-diazo-6-oxo-…

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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) -1.19 2.38 -22.55 3 11 0 162 434.497 7 ↓

Analogs

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Popular Name: (3R,6S,9R,12R)-3-(7-diazo-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5, (3R,6S,9R,12R)-3-(7-diazo-6-oxo-…

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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) -1.19 2.24 -21.86 3 11 0 162 434.497 7 ↓

Analogs

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Popular Name: (3S,6R,9R,12R)-3-(7-diazo-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5, (3S,6R,9R,12R)-3-(7-diazo-6-oxo-…

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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) -1.19 2.57 -20.25 3 11 0 162 434.497 7 ↓

Analogs

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Popular Name: (3S,6S,9R,12R)-3-(7-diazo-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5, (3S,6S,9R,12R)-3-(7-diazo-6-oxo-…

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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) -1.19 2.43 -19.7 3 11 0 162 434.497 7 ↓

Analogs

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Popular Name: (3R,6R,9R,12R)-3-(7-chloro-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5 (3R,6R,9R,12R)-3-(7-chloro-6-oxo…

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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) -0.29 4.54 -21.96 3 9 0 125 442.944 7 ↓

Analogs

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Popular Name: (3R,6S,9R,12R)-3-(7-chloro-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5 (3R,6S,9R,12R)-3-(7-chloro-6-oxo…

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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) -0.29 4.39 -21.28 3 9 0 125 442.944 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,9R,12R)-3-(7-chloro-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5 (3S,6R,9R,12R)-3-(7-chloro-6-oxo…

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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) -0.29 4.72 -19.78 3 9 0 125 442.944 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9R,12R)-3-(7-chloro-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5 (3S,6S,9R,12R)-3-(7-chloro-6-oxo…

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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) -0.29 4.58 -19.15 3 9 0 125 442.944 7 ↓

Parameters Provided:

ring.id = 168911
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 = 168911 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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