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

19726912

Analogs

35366606

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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)	0.46	5.39	-37.04	3	5	1	54	303.43	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.46	3.15	-11.14	2	5	0	53	302.422	4	↓ MOL2 SDF SMILES Flexibase

22778794

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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)	1.47	7.99	-48.56	1	5	1	52	327.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	5.76	-10.91	0	5	0	51	326.444	4	↓ MOL2 SDF SMILES Flexibase

22778799

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)	1.47	8.22	-50.99	1	5	1	52	327.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	5.97	-11.51	0	5	0	51	326.444	4	↓ MOL2 SDF SMILES Flexibase

22779806

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)	0.95	9.36	-43.38	1	6	1	55	370.521	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	6.96	-13.76	0	6	0	54	369.513	7	↓ MOL2 SDF SMILES Flexibase

55107908

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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)	1.61	9.05	-31.07	1	7	0	77	389.496	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	7.06	-54.15	0	7	-1	76	388.488	7	↓ MOL2 SDF SMILES Flexibase

55107910

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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)	1.61	9	-34.51	1	7	0	77	389.496	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	7.15	-57.38	0	7	-1	76	388.488	7	↓ MOL2 SDF SMILES Flexibase

55109200

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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)	0.96	7.55	-30.71	1	7	0	77	379.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	5.89	-57.36	0	7	-1	76	378.424	6	↓ MOL2 SDF SMILES Flexibase

55109201

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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)	0.96	7.52	-35.68	1	7	0	77	379.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	5.92	-59.65	0	7	-1	76	378.424	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52190
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 = 52190 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52190&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": "52190"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results