ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49067251

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S12A5-1-E	Solute Carrier Family 12 Member 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S12A5_RAT	Q63633	Solute Carrier Family 12 Member 5, Rat	2500	0.30	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)	4.08	12.93	-13.68	0	4	0	47	371.864	6	↓ MOL2 SDF SMILES Flexibase

49067253

Analogs

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Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S12A5-1-E	Solute Carrier Family 12 Member 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S12A5_RAT	Q63633	Solute Carrier Family 12 Member 5, Rat	2500	0.30	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)	4.08	13.22	-9.63	0	4	0	47	371.864	6	↓ MOL2 SDF SMILES Flexibase

49067453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S12A5-1-E	Solute Carrier Family 12 Member 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S12A5_RAT	Q63633	Solute Carrier Family 12 Member 5, Rat	4000	0.25	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)	4.41	13.65	-12.01	0	4	0	47	423.406	7	↓ MOL2 SDF SMILES Flexibase

49067455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S12A5-1-E	Solute Carrier Family 12 Member 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S12A5_RAT	Q63633	Solute Carrier Family 12 Member 5, Rat	4000	0.25	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)	4.41	12.93	-9.5	0	4	0	47	423.406	7	↓ MOL2 SDF SMILES Flexibase

49067457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.82	10.42	-42.72	2	3	1	43	296.39	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	9.64	-5.16	1	3	0	38	295.382	6	↓ MOL2 SDF SMILES Flexibase

49067459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.82	10.68	-37.45	2	3	1	43	296.39	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	9.59	-7.19	1	3	0	38	295.382	6	↓ MOL2 SDF SMILES Flexibase

49067461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.44	12.7	-36.96	1	3	1	31	324.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.44	10.72	-6.49	0	3	0	30	323.436	7	↓ MOL2 SDF SMILES Flexibase

49067463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.44	12.88	-37.21	1	3	1	31	324.444	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.44	10.85	-7.17	0	3	0	30	323.436	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 543682
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 = 543682 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=543682&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": "543682"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results