ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36338669

Analogs

34849740

Draw Identity 99% 90% 80% 70%

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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	350	0.43	Binding ≤ 10μM
HDA11-3-E	Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic	Eukaryotes	350	0.43	Binding ≤ 10μM
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	350	0.43	Binding ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	350	0.43	Binding ≤ 10μM
HDAC3-2-E	Histone Deacetylase 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	350	0.43	Binding ≤ 10μM
HDAC4-2-E	Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic	Eukaryotes	350	0.43	Binding ≤ 10μM
HDAC5-2-E	Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic	Eukaryotes	350	0.43	Binding ≤ 10μM
HDAC6-2-E	Histone Deacetylase 6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	350	0.43	Binding ≤ 10μM
HDAC7-3-E	Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic	Eukaryotes	350	0.43	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	350	0.43	Binding ≤ 10μM
HDAC9-3-E	Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic	Eukaryotes	350	0.43	Binding ≤ 10μM
Z80418-9-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #9 Of 9), Other	Other	4270	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	350	0.43	Binding ≤ 1μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	350	0.43	Binding ≤ 1μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	350	0.43	Binding ≤ 1μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	350	0.43	Binding ≤ 1μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	350	0.43	Binding ≤ 1μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	350	0.43	Binding ≤ 1μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	350	0.43	Binding ≤ 1μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	350	0.43	Binding ≤ 1μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	350	0.43	Binding ≤ 1μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	350	0.43	Binding ≤ 1μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	350	0.43	Binding ≤ 1μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	350	0.43	Binding ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	350	0.43	Binding ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	350	0.43	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	350	0.43	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	350	0.43	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	350	0.43	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	350	0.43	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	350	0.43	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	350	0.43	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	350	0.43	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	350	0.43	Binding ≤ 10μM
Z80418	Z80418	RAW264.7 (Monocytic-macrophage Leukemia Cells)	1900	0.38	Functional ≤ 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)	1.39	6.06	-20.51	2	5	0	70	288.347	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	7.27	-65.89	1	5	-1	72	287.339	6	↓ MOL2 SDF SMILES Flexibase

64539324

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	7250	0.33	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	3910	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	3910	0.34	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	7250	0.33	Functional ≤ 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)	2.02	6.47	-21.54	2	5	0	70	322.792	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	7.68	-67.92	1	5	-1	72	321.784	6	↓ MOL2 SDF SMILES Flexibase

64539325

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	1510	0.37	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	920	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	920	0.38	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	1510	0.37	Functional ≤ 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)	2.06	6.59	-20.66	2	5	0	70	322.792	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	7.8	-65.32	1	5	-1	72	321.784	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93518
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 = 93518 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=93518&filter.purchasability=annotated

Embed Link to Results

<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": "93518"        

    });
</script>

ZINC 12

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results