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ZINC 12

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ZINC Item

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69485325

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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)	0.07	3.46	-57.61	1	7	0	87	254.29	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.07	1.19	-50.08	0	7	-1	86	253.282	5	↓ MOL2 SDF SMILES Flexibase

69795570

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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)	0.29	0.83	-46.97	2	5	1	59	197.262	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	-0.51	-8.34	1	5	0	54	196.254	2	↓ MOL2 SDF SMILES Flexibase

69795571

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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)	0.29	0.48	-51.86	2	5	1	59	197.262	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	-0.88	-9.22	1	5	0	54	196.254	2	↓ MOL2 SDF SMILES Flexibase

69795612

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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)	0.97	1.59	-43.66	2	5	1	59	211.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	0.41	-8.43	1	5	0	54	210.281	2	↓ MOL2 SDF SMILES Flexibase

69795614

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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)	0.97	1.89	-45	2	5	1	59	211.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	0.7	-8.5	1	5	0	54	210.281	2	↓ MOL2 SDF SMILES Flexibase

69795615

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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)	0.97	1.89	-44.38	2	5	1	59	211.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	0.7	-8.34	1	5	0	54	210.281	2	↓ MOL2 SDF SMILES Flexibase

69795617

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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)	0.62	0.8	-44.88	2	5	1	59	211.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	-0.54	-9.35	1	5	0	54	210.281	2	↓ MOL2 SDF SMILES Flexibase

69795619

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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)	0.62	1.28	-46.95	2	5	1	59	211.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	0.11	-7.9	1	5	0	54	210.281	2	↓ MOL2 SDF SMILES Flexibase

69795620

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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)	0.62	1.04	-49.71	2	5	1	59	211.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	-0.11	-8.41	1	5	0	54	210.281	2	↓ MOL2 SDF SMILES Flexibase

69795692

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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)	-0.08	-2.77	-10.48	1	6	0	66	226.28	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.08	-0.44	-44.64	2	6	1	67	227.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.08	-0.54	-47.76	2	6	1	67	227.288	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 351852
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 = 351852 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=351852&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": "351852"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results