ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49547661

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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)	1.01	3.35	-47.11	3	5	1	68	268.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	1.96	-15.71	2	5	0	63	267.354	3	↓ MOL2 SDF SMILES Flexibase

49547662

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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)	1.01	3.28	-45.22	3	5	1	68	268.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	1.9	-12.89	2	5	0	63	267.354	3	↓ MOL2 SDF SMILES Flexibase

49547663

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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)	1.01	3.28	-44.29	3	5	1	68	268.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	1.97	-14.65	2	5	0	63	267.354	3	↓ MOL2 SDF SMILES Flexibase

49547665

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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)	1.01	3.32	-46.94	3	5	1	68	268.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	2.08	-18.61	2	5	0	63	267.354	3	↓ MOL2 SDF SMILES Flexibase

49547768

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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)	0.40	0.9	-48.98	4	5	1	79	254.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	-0.31	-19.72	3	5	0	74	253.327	2	↓ MOL2 SDF SMILES Flexibase

49547770

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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)	0.40	0.9	-45.75	4	5	1	79	254.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	-0.49	-13.96	3	5	0	74	253.327	2	↓ MOL2 SDF SMILES Flexibase

49547772

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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)	0.40	0.97	-44.6	4	5	1	79	254.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	-0.34	-15.46	3	5	0	74	253.327	2	↓ MOL2 SDF SMILES Flexibase

49547773

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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)	0.40	0.94	-48.29	4	5	1	79	254.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	-0.41	-15.76	3	5	0	74	253.327	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 584353
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 = 584353 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=584353&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": "584353"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results