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

37228762

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)	2.42	6.72	-40.29	2	2	1	20	263.43	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.49	-2.87	1	2	0	15	262.422	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.94	-34.98	2	2	1	16	263.43	4	↓ MOL2 SDF SMILES Flexibase

37228763

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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)	2.42	6.72	-40.26	2	2	1	20	263.43	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.87	-2.63	1	2	0	15	262.422	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	8.33	-36.52	2	2	1	16	263.43	4	↓ MOL2 SDF SMILES Flexibase

37240646

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)	3.53	8.7	-36.88	2	2	1	20	305.511	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	9.4	-33.88	2	2	1	16	305.511	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	10.63	-123.04	3	2	2	21	306.519	5	↓ MOL2 SDF SMILES Flexibase

37240648

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)	3.53	9.29	-37.5	2	2	1	20	305.511	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	10.75	-34.29	2	2	1	16	305.511	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	11.25	-115.3	3	2	2	21	306.519	5	↓ MOL2 SDF SMILES Flexibase

37240650

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)	3.53	8.64	-37.64	2	2	1	20	305.511	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	9.8	-34.07	2	2	1	16	305.511	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	10.64	-122.67	3	2	2	21	306.519	5	↓ MOL2 SDF SMILES Flexibase

37240653

Analogs

44687217
44687219
44687221
44687223

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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)	3.53	9.17	-36.2	2	2	1	20	305.511	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	10.72	-34.49	2	2	1	16	305.511	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	10.94	-114.5	3	2	2	21	306.519	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 549912
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 = 549912 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=549912&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": "549912"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results