ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

40767813

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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)	1.42	5.99	-12.63	1	7	0	71	380.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	8.21	-51.87	2	7	1	72	381.456	5	↓ MOL2 SDF SMILES Flexibase

40767951

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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)	1.82	7.02	-12.67	1	7	0	71	394.475	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	8.89	-51.34	2	7	1	72	395.483	5	↓ MOL2 SDF SMILES Flexibase

40767953

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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)	1.84	6.68	-12.66	1	7	0	71	394.475	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	8.89	-52.03	2	7	1	72	395.483	5	↓ MOL2 SDF SMILES Flexibase

40767955

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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)	1.87	6.69	-12.72	1	7	0	71	394.475	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	8.9	-51.99	2	7	1	72	395.483	5	↓ MOL2 SDF SMILES Flexibase

40767957

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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)	1.54	6.07	-13.25	1	7	0	71	398.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	8.28	-49.09	2	7	1	72	399.446	5	↓ MOL2 SDF SMILES Flexibase

40767959

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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)	1.56	6.06	-13.62	1	7	0	71	398.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	8.28	-55.97	2	7	1	72	399.446	5	↓ MOL2 SDF SMILES Flexibase

40767961

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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)	1.58	6.06	-13.78	1	7	0	71	398.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	8.28	-57.96	2	7	1	72	399.446	5	↓ MOL2 SDF SMILES Flexibase

40767963

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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)	2.05	6.46	-12.52	1	7	0	71	414.893	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	8.69	-47.88	2	7	1	72	415.901	5	↓ MOL2 SDF SMILES Flexibase

40767965

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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	6.51	-13.03	1	7	0	71	414.893	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	8.73	-56.97	2	7	1	72	415.901	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 516988
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 = 516988 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=516988&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": "516988"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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