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

37213516

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)	0.40	4.14	-61.88	2	4	1	64	289.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	3.34	-14.48	1	4	0	59	288.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	3.74	-49.9	2	4	1	60	289.38	3	↓ MOL2 SDF SMILES Flexibase

37213517

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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)	0.40	4.15	-60.14	2	4	1	64	289.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	2.96	-13.84	1	4	0	59	288.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	3.37	-45.84	2	4	1	60	289.38	3	↓ MOL2 SDF SMILES Flexibase

37218839

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)	0.96	4.26	-53.34	2	4	1	64	303.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	3.72	-14.08	1	4	0	59	302.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	4.09	-47.82	2	4	1	60	303.407	3	↓ MOL2 SDF SMILES Flexibase

37218840

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)	0.96	4.93	-54.8	2	4	1	64	303.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	3.8	-15.5	1	4	0	59	302.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	4.21	-48.46	2	4	1	60	303.407	3	↓ MOL2 SDF SMILES Flexibase

37218841

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)	0.96	4.94	-54.81	2	4	1	64	303.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.23	-14.5	1	4	0	59	302.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	4.58	-49.29	2	4	1	60	303.407	3	↓ MOL2 SDF SMILES Flexibase

37218842

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)	0.96	4.28	-53.33	2	4	1	64	303.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.24	-15	1	4	0	59	302.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	4.71	-49.26	2	4	1	60	303.407	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 548122
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 = 548122 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=548122&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": "548122"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results