ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62038339

Analogs

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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)	3.05	8.19	-34.48	2	2	1	16	263.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.18	-109.01	3	2	2	21	264.388	4	↓ MOL2 SDF SMILES Flexibase

62038340

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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)	3.05	8.52	-31.48	2	2	1	16	263.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.13	-106.33	3	2	2	21	264.388	4	↓ MOL2 SDF SMILES Flexibase

62038341

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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)	3.05	8.3	-32.98	2	2	1	16	263.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.14	-106.35	3	2	2	21	264.388	4	↓ MOL2 SDF SMILES Flexibase

62038342

Analogs

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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)	3.05	8.26	-37.5	2	2	1	16	263.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.17	-108.96	3	2	2	21	264.388	4	↓ MOL2 SDF SMILES Flexibase

20361589

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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)	2.61	6.89	-35.7	2	3	1	26	261.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	8.06	-117.69	3	3	2	30	262.397	5	↓ MOL2 SDF SMILES Flexibase

20361590

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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)	2.61	6.79	-40.08	2	3	1	26	261.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	8.07	-118.12	3	3	2	30	262.397	5	↓ MOL2 SDF SMILES Flexibase

42477407

Analogs

67286555
40976990

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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)	1.25	2.57	-41.99	4	5	1	77	310.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	3.51	-126.55	5	5	2	81	311.451	5	↓ MOL2 SDF SMILES Flexibase

42477409

Analogs

67286555
40976990

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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)	1.25	2.49	-44.63	4	5	1	77	310.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	3.51	-126.58	5	5	2	81	311.451	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18210
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 = 18210 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18210&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": "18210"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results