ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62954138

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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)	2.52	7.63	-101.6	3	2	2	21	224.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.46	-36.53	2	2	1	20	223.384	2	↓ MOL2 SDF SMILES Flexibase

62954139

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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)	2.52	7.63	-101	3	2	2	21	224.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.46	-36.65	2	2	1	20	223.384	2	↓ MOL2 SDF SMILES Flexibase

62959985

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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)	2.76	7.87	-102.69	3	2	2	21	238.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.13	-37.37	2	2	1	20	237.411	2	↓ MOL2 SDF SMILES Flexibase

62959986

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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)	2.76	7.98	-100.7	3	2	2	21	238.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.35	-37.63	2	2	1	20	237.411	2	↓ MOL2 SDF SMILES Flexibase

62959987

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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)	3.09	8.48	-104.21	3	2	2	21	252.446	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	7.04	-38.22	2	2	1	20	251.438	3	↓ MOL2 SDF SMILES Flexibase

62959988

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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)	3.09	8.37	-102.43	3	2	2	21	252.446	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	6.76	-37.94	2	2	1	20	251.438	3	↓ MOL2 SDF SMILES Flexibase

62959989

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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)	3.65	9.26	-106.27	3	2	2	21	266.473	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	7.86	-36.06	2	2	1	20	265.465	4	↓ MOL2 SDF SMILES Flexibase

62959990

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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)	3.65	9.11	-104.55	3	2	2	21	266.473	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	7.5	-38.81	2	2	1	20	265.465	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 318248
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 = 318248 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=318248&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": "318248"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results