ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70007160

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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)	0.87	4.56	-29.7	2	4	1	44	206.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	3.79	-9.43	1	4	0	43	205.261	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	5.1	-39.37	2	4	1	48	206.269	4	↓ MOL2 SDF SMILES Flexibase

70007163

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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)	0.87	4.49	-29.18	2	4	1	44	206.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	3.91	-9.77	1	4	0	43	205.261	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	5.73	-103.87	3	4	2	49	207.277	4	↓ MOL2 SDF SMILES Flexibase

70007633

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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)	1.43	5.26	-28.24	2	4	1	44	220.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.56	-9.81	1	4	0	43	219.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	6.28	-100.48	3	4	2	49	221.304	4	↓ MOL2 SDF SMILES Flexibase

70007636

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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)	1.43	5.34	-27.51	2	4	1	44	220.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.63	-9.28	1	4	0	43	219.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	6.34	-97.87	3	4	2	49	221.304	4	↓ MOL2 SDF SMILES Flexibase

70007637

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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)	1.43	5.26	-27.61	2	4	1	44	220.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.55	-8.34	1	4	0	43	219.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	6.32	-97.94	3	4	2	49	221.304	4	↓ MOL2 SDF SMILES Flexibase

70007640

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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)	1.43	5.09	-29.96	2	4	1	44	220.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.48	-10.09	1	4	0	43	219.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	6.22	-100.05	3	4	2	49	221.304	4	↓ MOL2 SDF SMILES Flexibase

70008279

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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)	1.09	5.47	-28.81	2	4	1	44	220.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.73	-10.38	1	4	0	43	219.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	5.92	-39.31	2	4	1	48	220.296	4	↓ MOL2 SDF SMILES Flexibase

70008281

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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)	1.09	5.24	-30.03	2	4	1	44	220.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.62	-10.25	1	4	0	43	219.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	5.91	-39.84	2	4	1	48	220.296	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 504393
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 = 504393 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=504393&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": "504393"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results