ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A1-1-E	Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3990	0.25	Binding ≤ 10μM
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.41	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)	2.68	2.55	-11.17	4	6	0	99	434.554	7	↓ MOL2 SDF SMILES Flexibase

4083066

Analogs

4083068
4116227
1302176

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4600	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)	0.26	12.44	-35.42	3	5	1	64	374.464	7	↓ MOL2 SDF SMILES Flexibase

4083068

Analogs

4116227
1302176

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4600	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)	0.26	12.51	-35.5	3	5	1	64	374.464	7	↓ MOL2 SDF SMILES Flexibase

1039775

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9QXI6-1-E	SGLT1 Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.25	Binding ≤ 10μM
SC5A1-1-E	Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9000	0.23	Binding ≤ 10μM
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	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)	4.70	13.76	-9.49	0	5	0	51	484.956	6	↓ MOL2 SDF SMILES Flexibase

4639051

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3850	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.28	11.6	-29.7	3	4	1	55	324.448	5	↓ MOL2 SDF SMILES Flexibase

4639054

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3850	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.28	11.68	-29.7	3	4	1	55	324.448	5	↓ MOL2 SDF SMILES Flexibase

4164730

Analogs

4164735
15015904
15015905

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5920	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)	3.50	-1.14	-41.56	3	7	1	86	446.527	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	-0.99	-85.25	4	7	2	88	447.535	7	↓ MOL2 SDF SMILES Flexibase

4164735

Analogs

15015904
15015905
4164730

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5920	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)	3.50	-1.13	-42.03	3	7	1	86	446.527	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	-0.98	-84.61	4	7	2	88	447.535	7	↓ MOL2 SDF SMILES Flexibase

642562

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8980	0.26	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)	3.31	-5.54	-15.44	5	6	0	88	398.513	7	↓ MOL2 SDF SMILES Flexibase

2008850

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1-2-E	Beta-secretase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5200	0.24	Binding ≤ 10μM
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4100	0.24	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)	6.12	-2.85	-10.58	4	6	0	107	424.493	6	↓ MOL2 SDF SMILES Flexibase

14711629

Analogs

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Popular Name: KURARINONE KURARINONE

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Vendors

Ambinter
- Amb8627765

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1-2-E	Beta-secretase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7200	0.22	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	4600	0.23	Binding ≤ 10μM
PGH1-5-E	Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic	Eukaryotes	600	0.27	Binding ≤ 10μM
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.25	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)	6.19	6.87	-13.88	3	6	0	96	438.52	7	↓ MOL2 SDF SMILES Flexibase

14711632

Analogs

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Popular Name: DNC007647 DNC007647

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Vendors

Ambinter
- Amb8627765

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1-2-E	Beta-secretase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7200	0.22	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	4600	0.23	Binding ≤ 10μM
PGH1-5-E	Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic	Eukaryotes	600	0.27	Binding ≤ 10μM
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.25	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)	6.19	6.69	-13.48	3	6	0	96	438.52	7	↓ MOL2 SDF SMILES Flexibase

3875408

Analogs

4252531
4252534
4252537
4252539
4252701

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Popular Name: Phlorizin Phlorizin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A1-1-E	Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	330	0.29	Binding ≤ 10μM
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	752	0.28	Binding ≤ 10μM
SC5A4-1-E	Low Affinity Sodium-glucose Cotransporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.35	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)	0.40	-7.05	-15.96	7	10	0	177	436.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	-6.32	-45.6	6	10	-1	180	435.405	7	↓ MOL2 SDF SMILES Flexibase

3819138

Analogs

36520252

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Popular Name: Dapagliflozin Dapagliflozin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A1-1-E	Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	890	0.30	Binding ≤ 10μM
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.43	Binding ≤ 10μM
SC5A4-1-E	Low Affinity Sodium-glucose Cotransporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.45	Binding ≤ 10μM
SC5AB-1-E	Sodium/myo-inositol Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	380	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.60	-8.97	-10.83	4	6	0	99	408.878	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = SC5A2_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'SC5A2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=SC5A2_HUMAN&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', {
        "annotation.name": "SC5A2_HUMAN"        

    });
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