ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36870114

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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)	-0.31	-1.8	-10.13	1	4	0	49	232.349	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.31	0.35	-50.7	2	4	1	51	233.357	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.31	1.69	-131.76	3	4	2	55	234.365	2	↓ MOL2 SDF SMILES Flexibase

36870115

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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)	-0.31	-1.91	-10.51	1	4	0	49	232.349	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.31	0.35	-52.14	2	4	1	51	233.357	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.31	1.68	-130.02	3	4	2	55	234.365	2	↓ MOL2 SDF SMILES Flexibase

62948732

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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)	0.37	-0.16	-52.18	2	4	1	54	247.384	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	-1.42	-10.36	1	4	0	49	246.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	0.83	-52.9	2	4	1	51	247.384	2	↓ MOL2 SDF SMILES Flexibase

62948733

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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)	0.37	0.16	-51.7	2	4	1	54	247.384	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	-1.13	-10.41	1	4	0	49	246.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	1.09	-52.25	2	4	1	51	247.384	2	↓ MOL2 SDF SMILES Flexibase

62948734

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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)	0.37	0.15	-50.3	2	4	1	54	247.384	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	-1.11	-10.21	1	4	0	49	246.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	1.08	-51.97	2	4	1	51	247.384	2	↓ MOL2 SDF SMILES Flexibase

62948735

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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)	0.37	-0.07	-51.39	2	4	1	54	247.384	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	-1.32	-9.91	1	4	0	49	246.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	0.84	-51.18	2	4	1	51	247.384	2	↓ MOL2 SDF SMILES Flexibase

62962762

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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	0.05	-110.82	4	5	2	69	277.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.84	-2.37	-59.49	3	5	1	68	276.426	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.84	-2.75	-9.59	2	5	0	67	275.418	3	↓ MOL2 SDF SMILES Flexibase

62962763

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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	0.09	-117.16	4	5	2	69	277.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.84	-2.53	-61.19	3	5	1	68	276.426	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.84	-2.83	-9.86	2	5	0	67	275.418	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 117690
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 = 117690 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=117690&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": "117690"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results