UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S,6R,9S,12R)-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10. (3S,6R,9S,12R)-3-[(1R)-1-methylp…

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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) 2.40 13.45 -23.89 3 10 0 142 582.742 12 ↓
Hi High (pH 8-9.5) 2.81 9.58 -49.88 3 10 -1 148 581.734 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,9S,12R)-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10. (3S,6R,9S,12R)-3-[(1S)-1-methylp…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.21 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 500 0.21 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.22 Binding ≤ 10μM
Q7YY76-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 20 0.26 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 200 0.22 Binding ≤ 1μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 500 0.21 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 257 0.22 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 257 0.22 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 257 0.22 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 257 0.22 Binding ≤ 1μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 500 0.21 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 257 0.22 Binding ≤ 1μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 500 0.21 Binding ≤ 1μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 500 0.21 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 257 0.22 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 257 0.22 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 257 0.22 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 257 0.22 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 257 0.22 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 257 0.22 Binding ≤ 1μM
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 20 0.26 Binding ≤ 10μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 200 0.22 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 257 0.22 Binding ≤ 10μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 500 0.21 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 257 0.22 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 257 0.22 Binding ≤ 10μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 500 0.21 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 257 0.22 Binding ≤ 10μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 500 0.21 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 257 0.22 Binding ≤ 10μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 500 0.21 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 257 0.22 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 257 0.22 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 257 0.22 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 257 0.22 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 257 0.22 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 257 0.22 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) 2.40 13.42 -23.83 3 10 0 142 582.742 12 ↓
Hi High (pH 8-9.5) 2.81 12.95 -75.45 3 10 -1 148 581.734 12 ↓

Parameters Provided:

ring.id = 93500
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 = 93500 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=93500&filter.purchasability=annotated

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