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

60560840

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)	3.99	9.69	-29.59	3	6	0	87	384.439	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.18	-53.89	4	6	1	88	385.447	4	↓ MOL2 SDF SMILES Flexibase

60561006

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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)	3.17	7.6	-28.88	3	7	0	96	386.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	8.09	-53.39	4	7	1	97	387.419	5	↓ MOL2 SDF SMILES Flexibase

60561070

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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)	3.61	8.82	-29.44	3	6	0	87	370.412	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	9.31	-53.71	4	6	1	88	371.42	4	↓ MOL2 SDF SMILES Flexibase

60561075

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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)	3.22	7.43	-30.57	3	7	0	96	386.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	7.93	-54.91	4	7	1	97	387.419	5	↓ MOL2 SDF SMILES Flexibase

60561409

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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)	3.04	8.64	-39.89	3	7	0	104	398.422	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	9.13	-62.31	4	7	1	105	399.43	5	↓ MOL2 SDF SMILES Flexibase

60561460

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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)	3.42	8.25	-32	3	6	0	87	392.365	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	8.74	-56.04	4	6	1	88	393.373	4	↓ MOL2 SDF SMILES Flexibase

60561510

Analogs

36164440

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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)	3.70	9.14	-32.37	3	6	0	87	388.402	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	9.62	-55.81	4	6	1	88	389.41	4	↓ MOL2 SDF SMILES Flexibase

60561782

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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)	3.70	9.13	-28.95	3	6	0	87	388.402	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	9.61	-53.58	4	6	1	88	389.41	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 206053
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 = 206053 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=206053&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": "206053"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results