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

69236387

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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)	1.72	4.65	-45.69	3	4	1	55	230.291	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	3.32	-7.47	2	4	0	50	229.283	3	↓ MOL2 SDF SMILES Flexibase

69236401

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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)	2.22	5.4	-46.56	3	4	1	55	244.318	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.08	-7.29	2	4	0	50	243.31	4	↓ MOL2 SDF SMILES Flexibase

69236417

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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)	2.02	5.19	-44.18	3	4	1	55	244.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	4.01	-7.29	2	4	0	50	243.31	3	↓ MOL2 SDF SMILES Flexibase

69236433

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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)	1.71	5.37	-44.13	3	4	1	55	242.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.11	-8.84	2	4	0	50	241.294	3	↓ MOL2 SDF SMILES Flexibase

69236488

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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)	2.53	5.61	-41.71	3	4	1	55	258.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.39	-7.07	2	4	0	50	257.337	3	↓ MOL2 SDF SMILES Flexibase

69236589

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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)	2.46	6.09	-46.37	3	4	1	55	258.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.76	-7.21	2	4	0	50	257.337	4	↓ MOL2 SDF SMILES Flexibase

69236690

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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)	1.33	3.79	-47.03	3	5	1	64	260.317	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	2.47	-9.17	2	5	0	59	259.309	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	3.15	-30.11	3	5	1	60	260.317	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 324585
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 = 324585 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324585&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": "324585"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results