ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49916685

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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)	0.72	0.73	-15.19	3	9	0	133	410.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	1.49	-57.95	4	9	1	128	411.438	5	↓ MOL2 SDF SMILES Flexibase

49916687

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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)	0.72	0	-14.34	3	9	0	133	410.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	1.53	-49.3	4	9	1	128	411.438	5	↓ MOL2 SDF SMILES Flexibase

49916694

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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)	1.39	0.76	-12.77	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	1.6	-56.31	4	9	1	128	445.883	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	0.93	-12.83	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase

49916696

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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)	1.39	0.28	-11.98	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	1.88	-51.31	4	9	1	128	445.883	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	0.34	-12.23	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase

49916713

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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)	0.88	0.3	-13.08	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	1.14	-56.72	4	9	1	128	429.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	0.48	-13.13	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase

49916715

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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)	0.88	-0.17	-12.35	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	1.44	-51.65	4	9	1	128	429.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	-0.11	-12.54	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase

49916774

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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)	0.45	1.14	-15.13	3	10	0	157	435.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	1.87	-59.33	4	10	1	152	436.448	5	↓ MOL2 SDF SMILES Flexibase

49916777

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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)	0.45	0.39	-14.66	3	10	0	157	435.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	1.92	-53.41	4	10	1	152	436.448	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7859
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 = 7859 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7859&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": "7859"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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