ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52848056

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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)	2.32	6.91	-42.41	2	5	1	54	375.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	4.59	-8.73	1	5	0	53	374.304	6	↓ MOL2 SDF SMILES Flexibase

66423163

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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)	2.42	5.46	-40.36	3	5	1	66	310.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.4	-9.76	2	5	0	61	309.435	7	↓ MOL2 SDF SMILES Flexibase

66423165

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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)	2.42	5.45	-40.83	3	5	1	66	310.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.09	-10.61	2	5	0	61	309.435	7	↓ MOL2 SDF SMILES Flexibase

65549936

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52283218
52283219

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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)	1.33	5.48	-38.67	2	5	1	54	282.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	3.18	-10.66	1	5	0	53	281.381	6	↓ MOL2 SDF SMILES Flexibase

65549939

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52283218
52283219

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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)	1.33	5.48	-38.49	2	5	1	54	282.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	3.18	-10.59	1	5	0	53	281.381	6	↓ MOL2 SDF SMILES Flexibase

70005253

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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)	0.76	4.78	-39.88	2	6	1	63	312.415	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	2.6	-10.98	1	6	0	62	311.407	9	↓ MOL2 SDF SMILES Flexibase

41626076

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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)	2.23	7.57	-37.41	2	5	1	54	322.454	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	5.48	-8.72	1	5	0	53	321.446	8	↓ MOL2 SDF SMILES Flexibase

41626391

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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)	3.03	8.17	-41.13	2	5	1	54	356.899	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.76	-8.28	1	5	0	53	355.891	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27791
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 = 27791 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27791&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": "27791"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results