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)	1.13	3.41	-14.54	2	6	0	88	280.287	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	3.7	-51.68	3	6	1	89	281.295	2	↓ MOL2 SDF SMILES Flexibase

13281523

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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)	1.19	5.49	-14.56	1	6	0	77	294.314	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	5.7	-51.03	2	6	1	78	295.322	2	↓ MOL2 SDF SMILES Flexibase

58538394

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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)	4.58	4.01	-58.2	3	9	-1	132	490.805	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	6.16	-17.48	4	9	0	129	491.813	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	3.93	-56.63	3	9	-1	132	490.805	5	↓ MOL2 SDF SMILES Flexibase

58541380

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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)	4.94	5.15	-53.94	3	9	-1	132	536.899	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	5.09	-52.47	3	9	-1	132	536.899	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	7.3	-15.1	4	9	0	129	537.907	6	↓ MOL2 SDF SMILES Flexibase

58541519

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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)	3.68	3.19	-66.24	2	9	-1	129	457.344	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	5.34	-19.87	3	9	0	126	458.352	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	3.11	-62.28	2	9	-1	129	457.344	6	↓ MOL2 SDF SMILES Flexibase

65314255

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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)	0.01	4.49	-18.36	1	7	0	90	295.302	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.01	4.89	-45.91	2	7	1	91	296.31	3	↓ MOL2 SDF SMILES Flexibase

65314256

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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)	0.39	5.51	-18.4	1	7	0	90	309.329	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	5.91	-45.7	2	7	1	91	310.337	4	↓ MOL2 SDF SMILES Flexibase

65314257

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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)	1.13	6.73	-17.79	1	7	0	90	337.383	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	7.28	-45.34	2	7	1	91	338.391	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 88789
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 = 88789 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=88789&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": "88789"        

    });
</script>

ZINC 12

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