ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	63	0.56	Binding ≤ 10μM
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	652	0.48	Binding ≤ 10μM
SIRT2-3-E	NAD-dependent Deacetylase Sirtuin 2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2770	0.43	Binding ≤ 10μM
HST2-2-F	NAD-dependent Deacetylase HST2 (cluster #2 Of 2), Fungal	Fungi	1300	0.46	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)	3.02	4.17	-6.88	3	3	0	59	262.74	1	↓ MOL2 SDF SMILES Flexibase

29043683

Analogs

42891715

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2900	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	8.98	-60.4	3	9	1	94	508.624	8	↓ MOL2 SDF SMILES Flexibase

29043612

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	8020	0.21	Binding ≤ 10μM
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	6280	0.21	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2830	0.23	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	2470	0.23	Binding ≤ 10μM
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	160	0.28	Binding ≤ 10μM
SIRT2-3-E	NAD-dependent Deacetylase Sirtuin 2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	160	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)	2.93	8.12	-58.41	3	8	1	92	470.582	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	3.63	-91.33	9	9	2	152	424.484	4	↓ MOL2 SDF SMILES Flexibase

29135394

Analogs

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Popular Name: HR-73 HR-73

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	0.34	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)	5.28	11.94	-7.95	0	2	0	26	353.215	1	↓ MOL2 SDF SMILES Flexibase

29135396

Analogs

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Popular Name: HR-73 HR-73

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	0.34	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)	5.28	11.96	-7.94	0	2	0	26	353.215	1	↓ MOL2 SDF SMILES Flexibase

29043608

Analogs

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Vendors

Ark Pharm Building Blocks
- AK-59741

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	360	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)	4.26	12.64	-63.75	3	6	1	71	469.59	5	↓ MOL2 SDF SMILES Flexibase

93985

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And 27 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	98	0.58	Binding ≤ 10μM
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	160	0.56	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)	2.51	-2.94	-10.27	3	3	0	58	248.713	1	↓ MOL2 SDF SMILES Flexibase

93989

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	98	0.58	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)	2.51	-2.94	-10.31	3	3	0	58	248.713	1	↓ MOL2 SDF SMILES Flexibase

499304

Analogs

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	652	0.48	Binding ≤ 10μM
SIRT2-3-E	NAD-dependent Deacetylase Sirtuin 2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2770	0.43	Binding ≤ 10μM
HST2-2-F	NAD-dependent Deacetylase HST2 (cluster #2 Of 2), Fungal	Fungi	1300	0.46	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)	3.02	4.49	-8.72	3	3	0	59	262.74	1	↓ MOL2 SDF SMILES Flexibase

5418036

Analogs

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Vendors

Molport
- MolPort-019-737-443

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	640	0.48	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)	2.79	-2.61	-9.32	3	3	0	58	242.322	1	↓ MOL2 SDF SMILES Flexibase

5418039

Analogs

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Vendors

Molport
- MolPort-019-737-443

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	640	0.48	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)	2.79	-3.12	-6.57	3	3	0	58	242.322	1	↓ MOL2 SDF SMILES Flexibase

3797930

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-5-B	Beta-lactamase (cluster #5 Of 6), Bacterial	Bacteria	5000	0.22	Binding ≤ 10μM
AMPH-1-B	Penicillin-binding Protein AmpH (cluster #1 Of 2), Bacterial	Bacteria	5000	0.22	Binding ≤ 10μM
GSK3B-1-E	Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic	Eukaryotes	38	0.31	Binding ≤ 10μM
KAPCA-1-E	CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	900	0.26	Binding ≤ 10μM
KAPCB-1-E	CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	900	0.26	Binding ≤ 10μM
KPCA-1-E	Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic	Eukaryotes	33	0.32	Binding ≤ 10μM
KPCB-1-E	Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCD-1-E	Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCD1-2-E	Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCD3-2-E	Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCE-1-E	Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCG-1-E	Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCI-2-E	Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCL-2-E	Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCT-1-E	Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCZ-1-E	Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KS6A3-1-E	Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KS6A5-1-E	Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.34	Binding ≤ 10μM
KS6B1-1-E	Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	15	0.33	Binding ≤ 10μM
PIM1-1-E	Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.34	Binding ≤ 10μM
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5100	0.22	Binding ≤ 10μM
SIRT2-3-E	NAD-dependent Deacetylase Sirtuin 2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	800	0.26	Binding ≤ 10μM
SIRT3-2-E	NAD-dependent Deacetylase Sirtuin 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3700	0.23	Binding ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1960	0.24	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	840	0.26	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	1770	0.24	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)	3.47	10.08	-46.88	5	7	1	111	458.567	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	10.2	-15.14	4	7	0	110	457.559	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = SIRT1-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'SIRT1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=SIRT1-1-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "SIRT1-1-E",        
        "target.type": "B10"        

    });
</script>