ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69963810

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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)	1.93	6.74	-101.38	4	3	2	47	223.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.24	-46.07	3	3	1	45	222.356	3	↓ MOL2 SDF SMILES Flexibase

69963811

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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)	1.93	6.86	-101.87	4	3	2	47	223.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.45	-42.79	3	3	1	45	222.356	3	↓ MOL2 SDF SMILES Flexibase

69963813

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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)	1.93	6.9	-100.85	4	3	2	47	223.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.4	-43.25	3	3	1	45	222.356	3	↓ MOL2 SDF SMILES Flexibase

69963815

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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)	1.93	6.71	-103.07	4	3	2	47	223.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.31	-44.79	3	3	1	45	222.356	3	↓ MOL2 SDF SMILES Flexibase

69964432

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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)	2.42	6.04	-25.52	2	3	1	39	223.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.58	-7.27	1	3	0	38	222.332	3	↓ MOL2 SDF SMILES Flexibase

69964435

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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)	2.42	6.28	-25.32	2	3	1	39	223.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.81	-7.44	1	3	0	38	222.332	3	↓ MOL2 SDF SMILES Flexibase

69964438

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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)	2.42	6.11	-25.85	2	3	1	39	223.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.63	-7.24	1	3	0	38	222.332	3	↓ MOL2 SDF SMILES Flexibase

69964439

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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)	2.42	6.24	-25.39	2	3	1	39	223.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.78	-6.9	1	3	0	38	222.332	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 171955
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 = 171955 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=171955&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": "171955"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results