ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52853470

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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)	1.21	5.47	-8.62	2	3	0	44	187.246	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	5.95	-28.16	3	3	1	45	188.254	1	↓ MOL2 SDF SMILES Flexibase

52853471

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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)	1.30	5.67	-25.11	3	3	1	45	202.281	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.23	-9.67	2	3	0	44	201.273	1	↓ MOL2 SDF SMILES Flexibase

52853473

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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)	1.87	6.25	-23.7	3	3	1	45	216.308	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	5.83	-9.36	2	3	0	44	215.3	2	↓ MOL2 SDF SMILES Flexibase

52853475

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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)	2.37	7.02	-23.62	3	3	1	45	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	6.6	-9.04	2	3	0	44	229.327	3	↓ MOL2 SDF SMILES Flexibase

52853477

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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)	2.35	6.26	-8.97	2	3	0	44	229.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	6.85	-22.19	3	3	1	45	230.335	2	↓ MOL2 SDF SMILES Flexibase

52853479

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)	3.02	6.58	-9.13	2	3	0	44	243.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	6.96	-21.02	3	3	1	45	244.362	2	↓ MOL2 SDF SMILES Flexibase

52853480

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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)	2.21	5.49	-7.92	2	3	0	44	255.243	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28288
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 = 28288 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28288&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": "28288"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results