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ZINC 12

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ZINC Item

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69073614

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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)	3.31	9.62	-42.68	3	2	1	31	255.385	5	↓ MOL2 SDF SMILES Flexibase

69073616

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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)	3.31	10.07	-41.02	3	2	1	31	255.385	5	↓ MOL2 SDF SMILES Flexibase

69073619

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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)	4.22	11.22	-37.7	2	2	1	20	269.412	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	10.63	-2.67	1	2	0	15	268.404	6	↓ MOL2 SDF SMILES Flexibase

69073620

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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)	4.22	11.64	-35.51	2	2	1	20	269.412	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	10.42	-2.81	1	2	0	15	268.404	6	↓ MOL2 SDF SMILES Flexibase

69073622

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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)	4.59	11.58	-37.84	2	2	1	20	283.439	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	10.39	-2.12	1	2	0	15	282.431	7	↓ MOL2 SDF SMILES Flexibase

69073625

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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)	4.59	11.9	-32.62	2	2	1	20	283.439	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	11.76	-2.08	1	2	0	15	282.431	7	↓ MOL2 SDF SMILES Flexibase

69075685

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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)	3.70	9.21	-5.66	2	3	0	53	279.387	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	9	-53.1	3	3	1	55	280.395	5	↓ MOL2 SDF SMILES Flexibase

69075688

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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)	3.70	9.31	-8.57	2	3	0	53	279.387	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	9.6	-49.44	3	3	1	55	280.395	5	↓ MOL2 SDF SMILES Flexibase

69090115

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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)	3.80	8.86	-4.3	1	2	0	23	255.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	8.36	-31.25	2	2	1	25	256.369	5	↓ MOL2 SDF SMILES Flexibase

69090118

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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)	3.80	9.38	-2.76	1	2	0	23	255.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	8.6	-32.24	2	2	1	25	256.369	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 269334
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 = 269334 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=269334&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": "269334"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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