ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69048483

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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)	0.86	6.32	-88.1	3	3	2	36	195.31	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	5.64	-44.65	2	3	1	34	194.302	3	↓ MOL2 SDF SMILES Flexibase

69048485

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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)	0.86	6.44	-88.43	3	3	2	36	195.31	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	5.9	-46.47	2	3	1	34	194.302	3	↓ MOL2 SDF SMILES Flexibase

69048486

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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)	1.36	7.08	-88.77	3	3	2	36	209.337	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	6.4	-44.65	2	3	1	34	208.329	4	↓ MOL2 SDF SMILES Flexibase

69048487

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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)	1.36	7.21	-89.16	3	3	2	36	209.337	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	6.66	-46.39	2	3	1	34	208.329	4	↓ MOL2 SDF SMILES Flexibase

69496438

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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)	0.96	5.06	-87.65	4	4	2	56	239.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.29	-39.74	3	4	1	55	238.355	4	↓ MOL2 SDF SMILES Flexibase

69496440

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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)	0.96	4.72	-89.11	4	4	2	56	239.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.5	-39.94	3	4	1	55	238.355	4	↓ MOL2 SDF SMILES Flexibase

69496441

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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)	0.96	4.79	-88.04	4	4	2	56	239.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.5	-39.81	3	4	1	55	238.355	4	↓ MOL2 SDF SMILES Flexibase

69496443

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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)	0.96	4.27	-88.56	4	4	2	56	239.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.32	-39.73	3	4	1	55	238.355	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 264239
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 = 264239 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=264239&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": "264239"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results