ZINC 12

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52543772

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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)	1.09	5.68	-87.55	3	3	2	34	239.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	1.83	-5	1	3	0	28	237.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.23	-30.77	2	3	1	29	238.38	4	↓ MOL2 SDF SMILES Flexibase

52543773

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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)	1.47	6.54	-87.11	3	3	2	34	253.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	2.77	-4.77	1	3	0	28	251.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	5.17	-30.55	2	3	1	29	252.407	5	↓ MOL2 SDF SMILES Flexibase

52543774

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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)	1.97	7.29	-88.64	3	3	2	34	267.442	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.53	-4.62	1	3	0	28	265.426	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.93	-30.53	2	3	1	29	266.434	6	↓ MOL2 SDF SMILES Flexibase

52543775

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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)	1.77	7.07	-85.91	3	3	2	34	267.442	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.46	-4.54	1	3	0	28	265.426	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	5.86	-30.35	2	3	1	29	266.434	5	↓ MOL2 SDF SMILES Flexibase

52543781

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)	2.28	7.49	-84.67	3	3	2	34	281.469	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	3.85	-4.41	1	3	0	28	279.453	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	6.24	-30.24	2	3	1	29	280.461	5	↓ MOL2 SDF SMILES Flexibase

52543782

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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	7.98	-89.12	3	3	2	34	281.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.36	-4.38	1	3	0	28	279.453	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	6.76	-30.35	2	3	1	29	280.461	6	↓ MOL2 SDF SMILES Flexibase

52543860

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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)	0.72	3.81	-92.83	4	3	2	45	225.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	1	-5.4	2	3	0	42	223.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	3.4	-30.8	3	3	1	43	224.353	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 254545
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 = 254545 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=254545&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": "254545"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results