ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69808097

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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	3.13	-45.82	4	9	1	113	337.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	0.47	-62.43	2	9	-1	115	335.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	2.03	-20.51	3	9	0	108	336.396	7	↓ MOL2 SDF SMILES Flexibase

69808100

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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	3.2	-45.91	4	9	1	113	337.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	0.54	-63.08	2	9	-1	115	335.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	2.1	-20.76	3	9	0	108	336.396	7	↓ MOL2 SDF SMILES Flexibase

69808102

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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	2.9	-47.24	4	9	1	113	337.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	0.16	-57.41	2	9	-1	115	335.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	1.7	-16.98	3	9	0	108	336.396	7	↓ MOL2 SDF SMILES Flexibase

69808104

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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	2.98	-47.3	4	9	1	113	337.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	0.23	-58.16	2	9	-1	115	335.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	1.77	-17.32	3	9	0	108	336.396	7	↓ MOL2 SDF SMILES Flexibase

69951373

Analogs

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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)	0.12	2.75	-52.27	4	9	1	113	337.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	0.21	-52.63	2	9	-1	115	335.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	1.78	-17.43	3	9	0	108	336.396	7	↓ MOL2 SDF SMILES Flexibase

69951374

Analogs

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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)	0.12	2.82	-52.29	4	9	1	113	337.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	0.29	-53.31	2	9	-1	115	335.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	1.85	-17.69	3	9	0	108	336.396	7	↓ MOL2 SDF SMILES Flexibase

69951375

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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)	0.12	2.22	-51.32	4	9	1	113	337.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	-0.43	-54.78	2	9	-1	115	335.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	1.13	-16.86	3	9	0	108	336.396	7	↓ MOL2 SDF SMILES Flexibase

69951376

Analogs

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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)	0.12	2.27	-51.38	4	9	1	113	337.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	-0.36	-55.49	2	9	-1	115	335.388	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	1.19	-17.09	3	9	0	108	336.396	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 464879
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 = 464879 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=464879&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": "464879"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results