ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

61361697

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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)	3.53	8.52	-40.22	2	1	1	17	276.45	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.03	-3.22	1	1	0	12	275.442	3	↓ MOL2 SDF SMILES Flexibase

61361698

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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)	3.53	9.2	-39.3	2	1	1	17	276.45	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.18	-3.7	1	1	0	12	275.442	3	↓ MOL2 SDF SMILES Flexibase

61361699

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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)	3.53	9.19	-39.34	2	1	1	17	276.45	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.54	-2.76	1	1	0	12	275.442	3	↓ MOL2 SDF SMILES Flexibase

61361700

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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)	3.53	8.54	-40.16	2	1	1	17	276.45	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.52	-3.49	1	1	0	12	275.442	3	↓ MOL2 SDF SMILES Flexibase

37315134

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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	10.82	-38.57	2	1	1	17	304.504	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	9.9	-4.16	1	1	0	12	303.496	3	↓ MOL2 SDF SMILES Flexibase

37315135

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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	10.16	-39.48	2	1	1	17	304.504	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	9.75	-3.88	1	1	0	12	303.496	3	↓ MOL2 SDF SMILES Flexibase

37315136

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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	10.18	-39.2	2	1	1	17	304.504	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	10.21	-4.36	1	1	0	12	303.496	3	↓ MOL2 SDF SMILES Flexibase

37315137

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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	10.87	-38.74	2	1	1	17	304.504	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	10.23	-3.41	1	1	0	12	303.496	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 211855
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 = 211855 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=211855&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": "211855"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results