ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70008125

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)	-0.41	1.57	-43.01	2	7	0	84	221.268	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.41	0.87	-44.15	1	7	-1	83	220.26	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.41	2.64	-79.72	3	7	1	88	222.276	4	↓ MOL2 SDF SMILES Flexibase

70008129

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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)	-0.41	1.66	-39.93	2	7	0	84	221.268	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.41	0.95	-42.65	1	7	-1	83	220.26	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.41	2.39	-74.32	3	7	1	88	222.276	4	↓ MOL2 SDF SMILES Flexibase

70008130

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)	-0.41	1.56	-37.97	2	7	0	84	221.268	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.41	0.88	-39.39	1	7	-1	83	220.26	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.41	2.36	-74.57	3	7	1	88	222.276	4	↓ MOL2 SDF SMILES Flexibase

70008132

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)	-0.41	1.48	-46.52	2	7	0	84	221.268	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.41	0.87	-46.15	1	7	-1	83	220.26	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.41	2.58	-79.74	3	7	1	88	222.276	4	↓ MOL2 SDF SMILES Flexibase

70008137

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)	-0.97	1.1	-44.12	2	7	0	84	207.241	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.97	0.33	-44.23	1	7	-1	83	206.233	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.97	2.34	-81.13	3	7	1	88	208.249	4	↓ MOL2 SDF SMILES Flexibase

70008138

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)	-0.97	1.03	-43.21	2	7	0	84	207.241	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.97	0.46	-44.16	1	7	-1	83	206.233	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.97	2.27	-80.95	3	7	1	88	208.249	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 518880
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 = 518880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=518880&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": "518880"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results