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

36160254

Analogs

36160258
36160262
36160267

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
SC5A1-1-E	Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5300	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A1_HUMAN	P13866	Sodium/glucose Cotransporter 1, Human	5300	0.18	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)	2.08	-1.48	-24.04	7	14	0	235	584.534	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	-1.53	-56.82	6	14	-1	238	583.526	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	-1.14	-61.21	8	14	1	237	585.542	10	↓ MOL2 SDF SMILES Flexibase

36160258

Analogs

36160262
36160267
36160254

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
SC5A1-1-E	Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5300	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A1_HUMAN	P13866	Sodium/glucose Cotransporter 1, Human	5300	0.18	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)	2.08	-1.62	-23.68	7	14	0	235	584.534	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	-1.67	-54.86	6	14	-1	238	583.526	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	-1.28	-61.2	8	14	1	237	585.542	10	↓ MOL2 SDF SMILES Flexibase

36160262

Analogs

36160267
36160254
36160258

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
SC5A1-1-E	Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5300	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A1_HUMAN	P13866	Sodium/glucose Cotransporter 1, Human	5300	0.18	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)	2.08	-2.44	-23.12	7	14	0	235	584.534	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	-1.72	-52.55	6	14	-1	238	583.526	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	-2.1	-60.23	8	14	1	237	585.542	10	↓ MOL2 SDF SMILES Flexibase

36160267

Analogs

36160254
36160258

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
SC5A1-1-E	Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5300	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A1_HUMAN	P13866	Sodium/glucose Cotransporter 1, Human	5300	0.18	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)	2.08	-2.37	-23.43	7	14	0	235	584.534	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	-1.64	-53.2	6	14	-1	238	583.526	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	-2.03	-60.19	8	14	1	237	585.542	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 77971
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 = 77971 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=77971&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": "77971"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

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