ZINC 12

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36872269

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)	1.36	7.01	-54.45	4	3	1	56	264.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	6.69	-9.16	3	3	0	55	263.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	6.64	-7.1	3	3	0	55	263.344	3	↓ MOL2 SDF SMILES Flexibase

36872270

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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)	1.36	6.73	-47.67	4	3	1	56	264.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	6.43	-9.28	3	3	0	55	263.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	6.4	-6.68	3	3	0	55	263.344	3	↓ MOL2 SDF SMILES Flexibase

36872480

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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)	1.87	7.8	-52.24	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	7.53	-9	3	3	0	55	277.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	8.17	-120.11	5	3	2	58	279.387	4	↓ MOL2 SDF SMILES Flexibase

36872481

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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)	1.87	7.53	-45.73	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	7.23	-9.01	3	3	0	55	277.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	8.18	-119.1	5	3	2	58	279.387	4	↓ MOL2 SDF SMILES Flexibase

36876218

Analogs

27109008

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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)	2.75	8.16	-103.51	5	3	2	58	279.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	7.73	-49.43	4	3	1	56	278.379	5	↓ MOL2 SDF SMILES Flexibase

36877288

Analogs

36877334
38212806
44651771
44651777
44651792

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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)	3.06	8.11	-45.4	3	3	1	45	264.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.68	-8.87	2	3	0	41	263.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.65	-6.98	2	3	0	41	263.344	4	↓ MOL2 SDF SMILES Flexibase

67948102

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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)	2.49	6.64	-37.02	5	4	1	76	266.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	6.18	-11.02	4	4	0	75	265.316	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36324
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 = 36324 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36324&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": "36324"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results