ZINC 12

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)	0.84	4.56	-47.75	2	7	1	72	351.471	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	2.51	-11.98	1	7	0	71	350.463	4	↓ MOL2 SDF SMILES Flexibase

65526507

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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)	0.50	7.37	-47.81	1	7	1	63	348.471	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	5.22	-16.73	0	7	0	62	347.463	4	↓ MOL2 SDF SMILES Flexibase

65526508

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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)	0.50	7.38	-47.95	1	7	1	63	348.471	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	5.33	-16.69	0	7	0	62	347.463	4	↓ MOL2 SDF SMILES Flexibase

67433527

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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)	-1.40	2.49	-59.93	3	7	1	86	292.363	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.40	2.23	-17.17	2	7	0	84	291.355	1	↓ MOL2 SDF SMILES Flexibase

67433531

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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)	-1.40	2.48	-60.12	3	7	1	86	292.363	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.40	2.31	-18.18	2	7	0	84	291.355	1	↓ MOL2 SDF SMILES Flexibase

67743005

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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)	-0.91	1.89	-17.94	1	7	0	79	292.339	1	↓ MOL2 SDF SMILES Flexibase

67743007

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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)	-0.91	1.95	-19.01	1	7	0	79	292.339	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 404969
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 = 404969 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=404969&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": "404969"        

    });
</script>

ZINC 12

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