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

5562442

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)	3.50	12.23	-19.09	1	5	0	55	334.354	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	12.75	-51.04	2	5	1	56	335.362	1	↓ MOL2 SDF SMILES Flexibase

5562446

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)	3.50	12.33	-18.98	1	5	0	55	334.354	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	12.84	-50.96	2	5	1	56	335.362	1	↓ MOL2 SDF SMILES Flexibase

13127661

Analogs

13127663
13127664
13127666

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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)	3.37	13.2	-21.33	1	6	0	68	397.413	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	13.04	-42.43	0	6	-1	66	396.405	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	13.46	-52.37	2	6	1	69	398.421	2	↓ MOL2 SDF SMILES Flexibase

13127663

Analogs

13127664
13127666
13127661

Draw Identity 99% 90% 80% 70%

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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)	3.37	12.7	-20.87	1	6	0	68	397.413	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	12.53	-41.66	0	6	-1	66	396.405	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	13.09	-44.44	2	6	1	69	398.421	2	↓ MOL2 SDF SMILES Flexibase

13127664

Analogs

13127666
13127661
13127663

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	3.37	12.77	-20.81	1	6	0	68	397.413	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	12.6	-41.67	0	6	-1	66	396.405	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	13.05	-44.86	2	6	1	69	398.421	2	↓ MOL2 SDF SMILES Flexibase

13127666

Analogs

13127661
13127663

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.37	13.19	-21.18	1	6	0	68	397.413	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	13.03	-42.36	0	6	-1	66	396.405	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	13.49	-52.28	2	6	1	69	398.421	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1791
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 = 1791 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1791&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": "1791"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results