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

61481152

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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)	3.11	7.62	-23.69	2	3	1	38	257.357	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	7.2	-7.07	1	3	0	36	256.349	4	↓ MOL2 SDF SMILES Flexibase

61481216

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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)	4.35	10.94	-6.27	0	2	0	16	274.795	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	11.36	-24.66	1	2	1	17	275.803	4	↓ MOL2 SDF SMILES Flexibase

61482400

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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)	3.35	10.68	-31.6	1	4	0	58	270.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	10.28	-61.22	0	4	-1	56	269.324	4	↓ MOL2 SDF SMILES Flexibase

61485513

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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)	3.34	9.62	-37.42	2	3	1	33	270.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	8.17	-4.8	1	3	0	28	269.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	8.58	-21.79	2	3	1	29	270.4	5	↓ MOL2 SDF SMILES Flexibase

61485518

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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)	3.71	10.48	-36.47	2	3	1	33	284.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	9.11	-4.54	1	3	0	28	283.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	9.51	-21.92	2	3	1	29	284.427	6	↓ MOL2 SDF SMILES Flexibase

61485551

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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)	2.96	7.7	-42.81	3	3	1	44	256.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.3	-5.43	2	3	0	42	255.365	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	7.71	-22.51	3	3	1	43	256.373	4	↓ MOL2 SDF SMILES Flexibase

37181012

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45647763
45647765

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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)	3.10	8.8	-32.72	2	4	0	66	256.305	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	8.49	-59.82	1	4	-1	65	255.297	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 219421
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 = 219421 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=219421&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": "219421"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results