ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69227647

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)	3.31	8.28	-43.82	1	2	1	17	239.77	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	6.08	-3.57	0	2	0	16	238.762	4	↓ MOL2 SDF SMILES Flexibase

70305172

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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)	4.13	8.7	-36.97	2	2	1	29	261.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	8.56	-4.56	1	2	0	25	260.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	9.08	-92	3	2	2	31	262.441	4	↓ MOL2 SDF SMILES Flexibase

70305173

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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)	4.13	8.92	-37.81	2	2	1	29	261.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	8.63	-2.98	1	2	0	25	260.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	9.3	-90.14	3	2	2	31	262.441	4	↓ MOL2 SDF SMILES Flexibase

70305174

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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)	4.13	8.88	-36.52	2	2	1	29	261.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	8.53	-4.51	1	2	0	25	260.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	9.26	-92.01	3	2	2	31	262.441	4	↓ MOL2 SDF SMILES Flexibase

70305175

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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)	4.13	8.54	-38.12	2	2	1	29	261.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	8.25	-3.14	1	2	0	25	260.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	8.92	-89.78	3	2	2	31	262.441	4	↓ MOL2 SDF SMILES Flexibase

70306625

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)	2.53	6.71	-41.52	2	3	1	53	230.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	5.49	-7.04	1	3	0	49	229.327	4	↓ MOL2 SDF SMILES Flexibase

70306626

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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)	2.53	6.66	-42.59	2	3	1	53	230.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	5.54	-6.84	1	3	0	49	229.327	4	↓ MOL2 SDF SMILES Flexibase

37252267

Analogs

42856840
42856844
42856847
42856850

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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)	2.04	6.13	-43.77	2	2	1	29	191.298	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 322245
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 = 322245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=322245&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": "322245"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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