ZINC 12

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)	-1.02	2.9	-53.82	3	7	1	78	240.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.02	4.72	-127.83	4	7	2	79	241.343	4	↓ MOL2 SDF SMILES Flexibase

62938752

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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)	-1.29	2.14	-55.53	3	7	1	78	226.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.29	3.94	-139.05	4	7	2	79	227.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.29	3.53	-50.63	3	7	1	77	226.308	3	↓ MOL2 SDF SMILES Flexibase

62938754

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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)	-0.75	5.5	-118.51	4	7	2	79	255.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.75	3.68	-52.23	3	7	1	78	254.362	5	↓ MOL2 SDF SMILES Flexibase

62938757

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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)	-0.55	3.97	-57.07	3	7	1	78	254.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	5.41	-135.9	4	7	2	79	255.37	4	↓ MOL2 SDF SMILES Flexibase

62938758

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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)	-0.55	3.9	-53.23	3	7	1	78	254.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	5.38	-123.11	4	7	2	79	255.37	4	↓ MOL2 SDF SMILES Flexibase

62938760

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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)	-0.25	6.28	-112.44	4	7	2	79	269.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.25	4.46	-51.25	3	7	1	78	268.389	6	↓ MOL2 SDF SMILES Flexibase

62938763

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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)	-0.16	4.25	-54.64	3	7	1	78	268.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	5.5	-125.74	4	7	2	79	269.397	5	↓ MOL2 SDF SMILES Flexibase

62938764

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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)	-0.16	3.94	-41.04	3	7	1	78	268.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	5.47	-107.96	4	7	2	79	269.397	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 312162
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 = 312162 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=312162&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": "312162"        

    });
</script>

ZINC 12

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