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

37822743

Analogs

36776811
36776813

Draw Identity 99% 90% 80% 70%

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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)	0.86	4.72	-48.19	3	4	1	61	248.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	4.67	-8.22	2	4	0	59	247.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	5.17	-94.22	4	4	2	62	249.358	5	↓ MOL2 SDF SMILES Flexibase

37822744

Analogs

36776811
36776813

Draw Identity 99% 90% 80% 70%

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)	0.86	5.11	-48.29	3	4	1	61	248.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	4.86	-8.79	2	4	0	59	247.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	5.56	-89.96	4	4	2	62	249.358	5	↓ MOL2 SDF SMILES Flexibase

37824001

Analogs

35693613
35693615

Draw Identity 99% 90% 80% 70%

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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)	1.05	4.26	-50.47	3	4	1	61	248.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	4.09	-8.78	2	4	0	59	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	4.72	-89.34	4	4	2	62	249.358	4	↓ MOL2 SDF SMILES Flexibase

37824002

Analogs

35693613
35693615

Draw Identity 99% 90% 80% 70%

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.05	3.67	-71.86	3	4	61	248.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	4.58	-9.78	2	4	59	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	4.13	-41.67	4	4	62	249.358	4	↓ MOL2 SDF SMILES Flexibase

37824003

Analogs

35693613
35693615

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.05	4.08	-84.64	3	4	61	248.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	3.86	-8.59	2	4	59	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	4.54	-50.49	4	4	62	249.358	4	↓ MOL2 SDF SMILES Flexibase

37824004

Analogs

35693613
35693615

Draw Identity 99% 90% 80% 70%

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)	1.05	3.94	-41.81	3	4	1	61	248.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	3.71	-8.55	2	4	0	59	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	4.4	-85.92	4	4	2	62	249.358	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 579186
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 = 579186 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=579186&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": "579186"        

    });
</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