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ZINC 12

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ZINC Item

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71553568

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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)	0.84	5.12	-10.79	0	5	0	46	263.341	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	7.33	-48.62	1	5	1	47	264.349	5	↓ MOL2 SDF SMILES Flexibase

71553571

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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)	-0.17	1.79	-12.79	1	6	0	66	279.34	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.17	4.08	-48.27	2	6	1	67	280.348	6	↓ MOL2 SDF SMILES Flexibase

71553585

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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)	0.46	4.32	-10.92	0	5	0	46	249.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	6.67	-49.72	1	5	1	47	250.322	4	↓ MOL2 SDF SMILES Flexibase

71553596

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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)	-0.15	5.1	-18.83	0	6	0	63	263.297	4	↓ MOL2 SDF SMILES Flexibase

71553597

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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)	-0.18	5.71	-16.42	0	6	0	63	277.324	4	↓ MOL2 SDF SMILES Flexibase

71553609

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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)	-0.13	4.42	-54.58	2	5	1	59	236.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	3.13	-10.98	1	5	0	54	235.287	4	↓ MOL2 SDF SMILES Flexibase

69819047

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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)	1.85	5.57	-7.7	1	5	0	49	321.465	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	7.79	-47.4	2	5	1	50	322.473	6	↓ MOL2 SDF SMILES Flexibase

69819051

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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)	1.85	5.57	-7.66	1	5	0	49	321.465	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	7.79	-46.54	2	5	1	50	322.473	6	↓ MOL2 SDF SMILES Flexibase

69819053

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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)	1.85	5.6	-7.15	1	5	0	49	321.465	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	7.83	-46.33	2	5	1	50	322.473	6	↓ MOL2 SDF SMILES Flexibase

69819054

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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)	1.85	5.5	-7.78	1	5	0	49	321.465	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	7.78	-47.4	2	5	1	50	322.473	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 33746
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 = 33746 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=33746&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": "33746"        

    });
</script>

ZINC 12

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