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

52831242

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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)	1.85	5.66	-9.52	1	4	0	51	217.272	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	5.83	-32.57	2	4	1	52	218.28	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	5.83	-34.87	2	4	1	52	218.28	5	↓ MOL2 SDF SMILES Flexibase

52831244

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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)	1.85	5.65	-10.22	1	4	0	51	217.272	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	5.83	-32.33	2	4	1	52	218.28	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	5.82	-35.08	2	4	1	52	218.28	5	↓ MOL2 SDF SMILES Flexibase

49568958

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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)	2.10	6.26	-9.76	1	4	0	51	231.299	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	6.43	-31.51	2	4	1	52	232.307	5	↓ MOL2 SDF SMILES Flexibase

49568959

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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)	2.10	6.26	-10.47	1	4	0	51	231.299	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	6.43	-31.24	2	4	1	52	232.307	5	↓ MOL2 SDF SMILES Flexibase

49570394

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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)	2.59	6.21	-14.48	3	5	0	77	304.419	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.29	-37.37	4	5	1	78	305.427	6	↓ MOL2 SDF SMILES Flexibase

49570395

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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)	2.59	6.21	-14.27	3	5	0	77	304.419	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.33	-36.69	4	5	1	78	305.427	6	↓ MOL2 SDF SMILES Flexibase

49570638

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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)	1.69	6.17	-53.16	1	6	-1	91	260.273	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	6.33	-43.88	2	6	0	92	261.281	6	↓ MOL2 SDF SMILES Flexibase

49570639

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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)	1.69	6.16	-53.9	1	6	-1	91	260.273	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	6.33	-43.58	2	6	0	92	261.281	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25814
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 = 25814 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25814&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": "25814"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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