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

37105000

Analogs

22800689

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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)	1.35	3.64	-16.09	1	6	0	66	304.375	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	4.86	-40.5	2	6	1	70	305.383	2	↓ MOL2 SDF SMILES Flexibase

57911367

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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)	2.54	3.26	-16.91	1	6	0	58	370.425	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	5.41	-46.16	2	6	1	59	371.433	6	↓ MOL2 SDF SMILES Flexibase

57911929

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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)	2.50	4.71	-16	1	5	0	48	354.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.82	-46.96	2	5	1	50	355.434	5	↓ MOL2 SDF SMILES Flexibase

57911931

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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)	2.50	4.64	-17.46	1	5	0	48	354.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.76	-43.48	2	5	1	50	355.434	5	↓ MOL2 SDF SMILES Flexibase

57913569

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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)	2.63	4.77	-13.63	1	5	0	48	372.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	6.89	-45.96	2	5	1	50	373.424	5	↓ MOL2 SDF SMILES Flexibase

57913576

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)	2.63	4.71	-15	1	5	0	48	372.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	6.82	-42.73	2	5	1	50	373.424	5	↓ MOL2 SDF SMILES Flexibase

57915926

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)	2.94	4.53	-17.08	1	6	0	58	384.452	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	6.66	-45.05	2	6	1	59	385.46	7	↓ MOL2 SDF SMILES Flexibase

65566285

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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)	1.46	4.62	-16.67	1	6	0	66	336.392	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 149764
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 = 149764 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=149764&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": "149764"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results