ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37229107

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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)	2.71	7.81	-42.07	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.33	-4.91	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

37229108

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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)	2.71	8.47	-41.67	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.49	-5.56	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

37229109

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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)	2.71	8.47	-41.66	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.88	-4.73	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

37229110

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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)	2.71	7.83	-42.1	2	2	1	29	271.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.82	-5.55	1	2	0	25	270.401	3	↓ MOL2 SDF SMILES Flexibase

37232268

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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)	2.15	7.92	-46.25	2	2	1	29	257.382	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.69	-5.36	1	2	0	25	256.374	3	↓ MOL2 SDF SMILES Flexibase

37232269

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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)	2.15	7.92	-45.95	2	2	1	29	257.382	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	7.09	-5.49	1	2	0	25	256.374	3	↓ MOL2 SDF SMILES Flexibase

37236140

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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)	2.55	6.39	-49.29	2	3	1	39	287.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	5.16	-5.97	1	3	0	34	286.4	4	↓ MOL2 SDF SMILES Flexibase

37236142

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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)	2.55	6.39	-49.05	2	3	1	39	287.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	5.55	-6.31	1	3	0	34	286.4	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 549987
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 = 549987 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=549987&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": "549987"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results