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

52831091

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)	0.34	4.08	-88.67	3	4	2	43	180.255	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	1.21	-7.25	1	4	0	41	178.239	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	3.9	-44.21	2	4	1	42	179.247	2	↓ MOL2 SDF SMILES Flexibase

52831093

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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)	0.34	4.05	-88.49	3	4	2	43	180.255	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	1.35	-7.66	1	4	0	41	178.239	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	3.89	-44.33	2	4	1	42	179.247	2	↓ MOL2 SDF SMILES Flexibase

52831495

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)	-0.20	0.9	-95.44	4	5	2	65	196.254	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	-0.58	-32.48	3	5	1	60	195.246	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	0.88	-92.49	4	5	2	65	196.254	3	↓ MOL2 SDF SMILES Flexibase

52831497

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)	-0.20	1.27	-94.9	4	5	2	65	196.254	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	-0.18	-28.64	3	5	1	60	195.246	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	-0.19	-33.09	3	5	1	60	195.246	3	↓ MOL2 SDF SMILES Flexibase

52831601

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)	0.10	1.91	-92.58	4	4	2	56	166.228	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	0.3	-7.49	2	4	0	50	164.212	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.10	1.74	-48.38	3	4	1	54	165.22	2	↓ MOL2 SDF SMILES Flexibase

52831603

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)	0.10	1.92	-92.64	4	4	2	56	166.228	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	0.29	-8.38	2	4	0	50	164.212	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.10	1.74	-48.39	3	4	1	54	165.22	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25775
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 = 25775 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25775&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": "25775"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results