ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49531709

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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)	3.76	10.19	-9.75	1	3	0	38	336.507	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	9.31	-37.84	0	3	-1	41	335.499	3	↓ MOL2 SDF SMILES Flexibase

49531710

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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)	3.76	10.21	-9.49	1	3	0	38	336.507	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	9.34	-37.37	0	3	-1	41	335.499	3	↓ MOL2 SDF SMILES Flexibase

49531711

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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)	3.16	8.79	-10.98	1	3	0	38	308.453	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.78	-37.41	0	3	-1	41	307.445	3	↓ MOL2 SDF SMILES Flexibase

49531712

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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)	3.16	8.81	-10.71	1	3	0	38	308.453	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.81	-36.85	0	3	-1	41	307.445	3	↓ MOL2 SDF SMILES Flexibase

49546633

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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)	3.72	9.57	-10.8	1	3	0	38	322.48	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	8.56	-37.73	0	3	-1	41	321.472	4	↓ MOL2 SDF SMILES Flexibase

49546635

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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)	3.72	9.59	-10.57	1	3	0	38	322.48	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	8.6	-37.13	0	3	-1	41	321.472	4	↓ MOL2 SDF SMILES Flexibase

49559330

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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)	3.40	9.2	-10.88	1	3	0	38	322.48	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.57	-36.02	0	3	-1	41	321.472	3	↓ MOL2 SDF SMILES Flexibase

49559331

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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)	3.40	9.36	-10.69	1	3	0	38	322.48	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.83	-37.35	0	3	-1	41	321.472	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 580179
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 = 580179 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=580179&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": "580179"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results