ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66124316

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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)	4.44	8.66	-11.89	1	4	0	36	439.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	10.89	-43.38	2	4	1	37	440.28	3	↓ MOL2 SDF SMILES Flexibase

66128445

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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)	3.36	7.06	-12.69	1	5	0	45	343.402	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	9.27	-40.93	2	5	1	46	344.41	4	↓ MOL2 SDF SMILES Flexibase

66136467

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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)	4.16	8.18	-12.15	1	4	0	36	392.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	10.41	-43.65	2	4	1	37	393.28	3	↓ MOL2 SDF SMILES Flexibase

66136616

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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)	3.78	8.33	-12.41	1	4	0	36	327.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	10.54	-42.01	2	4	1	37	328.411	3	↓ MOL2 SDF SMILES Flexibase

66138785

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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)	4.37	9.02	-10.67	1	4	0	36	343.858	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	11.26	-45.16	2	4	1	37	344.866	3	↓ MOL2 SDF SMILES Flexibase

66148740

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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)	3.39	6.95	-12.32	1	5	0	45	343.402	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	9.17	-42.32	2	5	1	46	344.41	4	↓ MOL2 SDF SMILES Flexibase

66156962

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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)	4.68	9.44	-10.21	1	4	0	36	408.727	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	11.37	-41.39	2	4	1	37	409.735	3	↓ MOL2 SDF SMILES Flexibase

66167265

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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)	3.98	8.21	-10.42	1	4	0	36	347.821	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	10.43	-40.7	2	4	1	37	348.829	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 472067
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 = 472067 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=472067&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": "472067"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results