ZINC 12

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37070919

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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)	2.77	6.82	-44.95	3	4	1	58	270.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	5.6	-10.13	2	4	0	54	269.348	4	↓ MOL2 SDF SMILES Flexibase

37070920

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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)	2.77	6.82	-45.19	3	4	1	58	270.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	5.58	-9.37	2	4	0	54	269.348	4	↓ MOL2 SDF SMILES Flexibase

58333156

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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)	1.78	6.55	-49.22	2	5	1	57	318.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	5.21	-9.44	1	5	0	52	317.364	5	↓ MOL2 SDF SMILES Flexibase

52570376

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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)	1.19	6.04	-125.96	4	5	2	63	286.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.7	-54.42	3	5	1	62	285.371	5	↓ MOL2 SDF SMILES Flexibase

65517664

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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)	2.80	6.42	-42.15	2	5	1	57	300.382	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	5.19	-9.51	1	5	0	52	299.374	5	↓ MOL2 SDF SMILES Flexibase

65517667

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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)	2.80	6.41	-42.66	2	5	1	57	300.382	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	5.18	-9.05	1	5	0	52	299.374	5	↓ MOL2 SDF SMILES Flexibase

65563774

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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)	3.22	9.72	-96.39	3	5	2	52	328.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	8.48	-29.87	2	5	1	47	327.452	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	8.35	-9.09	1	5	0	46	326.444	5	↓ MOL2 SDF SMILES Flexibase

65563776

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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)	3.22	9.68	-97.28	3	5	2	52	328.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	8.43	-28.95	2	5	1	47	327.452	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	8.3	-8.83	1	5	0	46	326.444	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 132964
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 = 132964 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=132964&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": "132964"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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