ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36118989

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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	6.71	-34.96	2	6	1	76	416.586	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	7.49	-20.29	1	6	0	79	415.578	3	↓ MOL2 SDF SMILES Flexibase

36119086

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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	6.1	-34.88	2	6	1	76	402.559	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	6.58	-19.55	1	6	0	79	401.551	3	↓ MOL2 SDF SMILES Flexibase

36119287

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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	4.94	-34.98	2	6	1	76	402.559	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	6.49	-22.62	1	6	0	79	401.551	3	↓ MOL2 SDF SMILES Flexibase

36119289

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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	4.73	-37.25	2	6	1	76	402.559	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	6.69	-19.89	1	6	0	79	401.551	3	↓ MOL2 SDF SMILES Flexibase

36119291

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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	4.73	-37.49	2	6	1	76	402.559	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	5.5	-24.91	1	6	0	79	401.551	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	6.7	-19.76	1	6	0	79	401.551	3	↓ MOL2 SDF SMILES Flexibase

36119353

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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)	0.35	6.3	-28.79	2	6	1	76	416.586	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	6.31	-22.04	1	6	0	79	415.578	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	7.07	-22.2	1	6	0	79	415.578	3	↓ MOL2 SDF SMILES Flexibase

36119356

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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)	0.35	6.77	-34.5	2	6	1	76	416.586	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	6.38	-24.03	1	6	0	79	415.578	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	7.54	-20.08	1	6	0	79	415.578	3	↓ MOL2 SDF SMILES Flexibase

36119358

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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)	0.35	6.83	-34.82	2	6	1	76	416.586	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	6.33	-24.91	1	6	0	79	415.578	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	7.6	-20.81	1	6	0	79	415.578	3	↓ MOL2 SDF SMILES Flexibase

36119400

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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	5.21	-32.31	2	6	1	76	388.532	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.37	5.92	-22.52	1	6	0	79	387.524	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 57399
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 = 57399 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=57399&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": "57399"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results