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

37101255

Analogs

1683265
6274532

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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)	4.26	9.06	-43.72	2	3	1	29	284.427	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	9.41	-76.78	3	3	2	31	285.435	3	↓ MOL2 SDF SMILES Flexibase

37101256

Analogs

1683265
6274532

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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)	4.26	9.24	-42.79	2	3	1	29	284.427	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	9.59	-76.35	3	3	2	31	285.435	3	↓ MOL2 SDF SMILES Flexibase

37101479

Analogs

1591906
8581115

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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)	4.49	8.83	-46.4	2	3	1	29	304.845	3	↓ MOL2 SDF SMILES Flexibase

37101480

Analogs

1591906
8581115

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)	4.49	9.01	-45.47	2	3	1	29	304.845	3	↓ MOL2 SDF SMILES Flexibase

37209294

Analogs

44509240

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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)	4.23	9.06	-42.34	2	3	1	29	284.427	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	9.48	-76.23	3	3	2	31	285.435	4	↓ MOL2 SDF SMILES Flexibase

37209295

Analogs

44509240

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)	4.23	8.87	-43.38	2	3	1	29	284.427	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	9.3	-76.65	3	3	2	31	285.435	4	↓ MOL2 SDF SMILES Flexibase

37209296

Analogs

44509240
44514898

Draw Identity 99% 90% 80% 70%

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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)	3.86	8.23	-44.3	2	3	1	29	270.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	8.65	-76.93	3	3	2	31	271.408	3	↓ MOL2 SDF SMILES Flexibase

37209297

Analogs

44509240
44514898

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)	3.86	8.41	-43.29	2	3	1	29	270.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	8.83	-76.57	3	3	2	31	271.408	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 147638
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 = 147638 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=147638&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": "147638"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results