ZINC 12

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ZINC Item

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68917709

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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)	1.28	6.91	-50.61	1	5	1	66	314.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	4.46	-13.38	0	5	0	64	313.467	6	↓ MOL2 SDF SMILES Flexibase

68917711

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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)	1.28	7.29	-45.2	1	5	1	66	314.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	4.86	-14.72	0	5	0	64	313.467	6	↓ MOL2 SDF SMILES Flexibase

62974101

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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)	0.82	2.44	-31.85	2	3	1	20	212.361	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	1.38	-36.9	2	3	1	23	212.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	3.77	-84.43	3	3	2	24	213.369	2	↓ MOL2 SDF SMILES Flexibase

62974102

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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)	0.82	2.5	-31.61	2	3	1	20	212.361	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	1.34	-36.71	2	3	1	23	212.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	3.74	-89.78	3	3	2	24	213.369	2	↓ MOL2 SDF SMILES Flexibase

62974299

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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)	1.57	3.5	-31.05	2	3	1	20	240.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	2.66	-36.07	2	3	1	23	240.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	1.38	-0.8	1	3	0	19	239.407	4	↓ MOL2 SDF SMILES Flexibase

62974300

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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)	1.57	3.5	-31.2	2	3	1	20	240.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	2.66	-36.71	2	3	1	23	240.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	1.37	-1.26	1	3	0	19	239.407	4	↓ MOL2 SDF SMILES Flexibase

69874838

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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)	1.40	7.15	-40.09	1	3	1	31	236.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	4.71	-7.06	0	3	0	30	235.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	9.22	-119.35	2	3	2	33	237.391	4	↓ MOL2 SDF SMILES Flexibase

69874840

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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)	1.40	7.42	-39.5	1	3	1	31	236.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	4.98	-6.8	0	3	0	30	235.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	9.3	-119.39	2	3	2	33	237.391	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 257756
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 = 257756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=257756&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": "257756"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results