ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49432072

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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)	0.48	4.36	-15.4	0	4	0	34	244.294	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	6.66	-62.93	1	4	1	36	245.302	2	↓ MOL2 SDF SMILES Flexibase

49432074

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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	5.11	-15.23	0	4	0	34	258.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	7.41	-63.16	1	4	1	36	259.329	2	↓ MOL2 SDF SMILES Flexibase

49432076

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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	5.26	-15.47	0	4	0	34	258.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	7.57	-63.18	1	4	1	36	259.329	2	↓ MOL2 SDF SMILES Flexibase

49432078

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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)	1.17	5.57	-14.84	0	4	0	34	272.348	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	7.85	-59.64	1	4	1	36	273.356	2	↓ MOL2 SDF SMILES Flexibase

49432080

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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)	1.17	5.73	-14.52	0	4	0	34	272.348	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	7.9	-58.17	1	4	1	36	273.356	2	↓ MOL2 SDF SMILES Flexibase

49432082

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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)	0.81	4.96	-14.55	0	4	0	34	258.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	7.14	-58.32	1	4	1	36	259.329	2	↓ MOL2 SDF SMILES Flexibase

49432084

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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)	0.81	4.97	-14.73	0	4	0	34	258.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	7.3	-58.47	1	4	1	36	259.329	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 571140
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 = 571140 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=571140&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": "571140"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results