ZINC 12

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Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

61702198

Analogs

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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)	3.15	6.77	-41.04	1	4	1	39	290.774	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	4.34	-6.58	0	4	0	38	289.766	4	↓ MOL2 SDF SMILES Flexibase

61702199

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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)	3.15	6.74	-40.96	1	4	1	39	290.774	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	4.29	-6.99	0	4	0	38	289.766	4	↓ MOL2 SDF SMILES Flexibase

61702242

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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)	1.54	3.77	-40.12	2	5	1	60	286.355	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	1.33	-7.66	1	5	0	58	285.347	5	↓ MOL2 SDF SMILES Flexibase

61702243

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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)	1.54	3.72	-40.06	2	5	1	60	286.355	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	1.28	-7.77	1	5	0	58	285.347	5	↓ MOL2 SDF SMILES Flexibase

61702248

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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)	2.78	7.54	-41.03	1	4	1	39	304.801	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	5.11	-8.3	0	4	0	38	303.793	5	↓ MOL2 SDF SMILES Flexibase

61702249

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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)	2.78	7.5	-40.84	1	4	1	39	304.801	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	5.05	-8.58	0	4	0	38	303.793	5	↓ MOL2 SDF SMILES Flexibase

61702264

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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)	1.39	4.31	-94.41	4	5	2	67	286.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	3.9	-40.63	3	5	1	65	285.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	1.47	-8.88	2	5	0	64	284.363	5	↓ MOL2 SDF SMILES Flexibase

61702265

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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)	1.39	4.26	-94.82	4	5	2	67	286.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	3.86	-40.55	3	5	1	65	285.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	1.41	-9.26	2	5	0	64	284.363	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7393
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 = 7393 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7393&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": "7393"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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