ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66858173

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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)	1.98	10.13	-55.5	1	6	1	54	378.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.79	-18.81	0	6	0	53	377.46	5	↓ MOL2 SDF SMILES Flexibase

66858453

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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)	2.73	11.49	-55.83	1	6	1	54	388.532	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	9.15	-18.37	0	6	0	53	387.524	6	↓ MOL2 SDF SMILES Flexibase

66858454

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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)	2.60	11.07	-56.43	1	6	1	54	388.532	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.71	-18.71	0	6	0	53	387.524	5	↓ MOL2 SDF SMILES Flexibase

66858455

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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)	2.60	11.02	-55.45	1	6	1	54	388.532	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.67	-18.95	0	6	0	53	387.524	5	↓ MOL2 SDF SMILES Flexibase

66858563

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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)	2.18	10.36	-56.46	1	6	1	54	374.505	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	8	-18.83	0	6	0	53	373.497	5	↓ MOL2 SDF SMILES Flexibase

66858564

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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)	2.18	10.4	-56.39	1	6	1	54	374.505	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	8.05	-18.79	0	6	0	53	373.497	5	↓ MOL2 SDF SMILES Flexibase

66858809

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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)	2.62	11.42	-53.34	1	6	1	54	388.532	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	9.07	-17.06	0	6	0	53	387.524	5	↓ MOL2 SDF SMILES Flexibase

66858914

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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)	2.64	11.27	-55.23	1	6	1	54	388.532	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	8.92	-18.94	0	6	0	53	387.524	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 369436
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 = 369436 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=369436&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": "369436"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results