ZINC 12

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	2	0.28	Binding ≤ 10μM
HDA11-3-E	Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.28	Binding ≤ 10μM
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.28	Binding ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.28	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.28	Binding ≤ 10μM
HDAC4-2-E	Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2	0.28	Binding ≤ 10μM
HDAC5-2-E	Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2	0.28	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.28	Binding ≤ 10μM
HDAC7-2-E	Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2	0.28	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.28	Binding ≤ 10μM
HDAC9-2-E	Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2	0.28	Binding ≤ 10μM
Q7YY76-1-E	Histone Deacetylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7YY76_CRYPV	Q7YY76	Histone Deacetylase, Crypv	1	0.29	Binding ≤ 1μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	2	0.28	Binding ≤ 1μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	2	0.28	Binding ≤ 1μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	2	0.28	Binding ≤ 1μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	2	0.28	Binding ≤ 1μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	2	0.28	Binding ≤ 1μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	2	0.28	Binding ≤ 1μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	2	0.28	Binding ≤ 1μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	2	0.28	Binding ≤ 1μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	2	0.28	Binding ≤ 1μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	2	0.28	Binding ≤ 1μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	2	0.28	Binding ≤ 1μM
Q7YY76_CRYPV	Q7YY76	Histone Deacetylase, Crypv	1	0.29	Binding ≤ 10μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	2	0.28	Binding ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	2	0.28	Binding ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	2	0.28	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	2	0.28	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	2	0.28	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	2	0.28	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	2	0.28	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	2	0.28	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	2	0.28	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	2	0.28	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	2	0.28	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	12.17	-21.44	4	10	0	140	593.769	11	↓ MOL2 SDF SMILES Flexibase

36338664

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	13.29	-23.17	3	11	0	139	623.795	12	↓ MOL2 SDF SMILES Flexibase

36338665

Analogs

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	12.19	-67.84	6	11	1	157	637.846	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	11.8	-21.26	5	11	0	156	636.838	13	↓ MOL2 SDF SMILES Flexibase

36338666

Analogs

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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	1	0.27	Binding ≤ 10μM
HDA11-3-E	Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic	Eukaryotes	1	0.27	Binding ≤ 10μM
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.27	Binding ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.27	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.27	Binding ≤ 10μM
HDAC4-2-E	Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1	0.27	Binding ≤ 10μM
HDAC5-2-E	Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1	0.27	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.27	Binding ≤ 10μM
HDAC7-2-E	Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1	0.27	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.27	Binding ≤ 10μM
HDAC9-2-E	Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	1.3	0.27	Binding ≤ 1μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	1.3	0.27	Binding ≤ 1μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	1.3	0.27	Binding ≤ 1μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	1.3	0.27	Binding ≤ 1μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	1.3	0.27	Binding ≤ 1μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	1.3	0.27	Binding ≤ 1μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	1.3	0.27	Binding ≤ 1μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	1.3	0.27	Binding ≤ 1μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	1.3	0.27	Binding ≤ 1μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	1.3	0.27	Binding ≤ 1μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	1.3	0.27	Binding ≤ 1μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	1.3	0.27	Binding ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	1.3	0.27	Binding ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	1.3	0.27	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	1.3	0.27	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	1.3	0.27	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	1.3	0.27	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	1.3	0.27	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	1.3	0.27	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	1.3	0.27	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	1.3	0.27	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	1.3	0.27	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	12.17	-67.69	6	11	1	157	637.846	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	11.78	-21.24	5	11	0	156	636.838	13	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93503
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 = 93503 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=93503&filter.purchasability=annotated

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "93503"        

    });
</script>

ZINC 12

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