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

49236163

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)	-0.42	7.74	-13.52	1	5	0	51	223.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	7.84	-49.95	1	5	0	50	223.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	8.25	-45.69	2	5	1	53	224.313	3	↓ MOL2 SDF SMILES Flexibase

49236165

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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)	-0.42	7.69	-14.09	1	5	0	51	223.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	8.2	-38.93	2	5	1	53	224.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	8.13	-55.05	1	5	0	50	223.305	3	↓ MOL2 SDF SMILES Flexibase

49236167

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)	0.15	8.58	-12.89	1	5	0	51	237.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	7.93	-41.3	0	5	-1	49	236.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.15	9.1	-45.48	2	5	1	53	238.34	4	↓ MOL2 SDF SMILES Flexibase

49236169

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)	0.15	8.53	-13.65	1	5	0	51	237.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	8.22	-41.26	0	5	-1	49	236.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.15	9.04	-38.75	2	5	1	53	238.34	4	↓ MOL2 SDF SMILES Flexibase

49236175

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)	0.64	8.95	-12.18	1	5	0	51	251.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	9.47	-44.56	2	5	1	53	252.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	8.37	-41.36	0	5	-1	49	250.351	4	↓ MOL2 SDF SMILES Flexibase

49236177

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)	0.64	8.66	-12.68	1	5	0	51	251.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	9.17	-37.91	2	5	1	53	252.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	8.65	-41.21	0	5	-1	49	250.351	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 544724
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 = 544724 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=544724&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": "544724"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results