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)	1.41	5.36	-19.03	2	7	0	88	361.442	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	6.68	-52.01	3	7	1	89	362.45	10	↓ MOL2 SDF SMILES Flexibase

66224880

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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)	1.41	5.53	-18.87	2	7	0	88	361.442	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	6.69	-51.87	3	7	1	89	362.45	10	↓ MOL2 SDF SMILES Flexibase

66228084

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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)	1.97	6.14	-18.85	2	7	0	88	375.469	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	7.46	-51.95	3	7	1	89	376.477	11	↓ MOL2 SDF SMILES Flexibase

66228085

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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)	1.97	6.31	-18.7	2	7	0	88	375.469	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	7.46	-51.86	3	7	1	89	376.477	11	↓ MOL2 SDF SMILES Flexibase

66228906

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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)	1.66	6.01	-18.94	2	7	0	88	375.469	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	7.32	-51.89	3	7	1	89	376.477	10	↓ MOL2 SDF SMILES Flexibase

66228907

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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)	1.66	6.18	-18.71	2	7	0	88	375.469	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	7.33	-51.8	3	7	1	89	376.477	10	↓ MOL2 SDF SMILES Flexibase

65526434

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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)	2.24	5.73	-13.39	1	5	0	53	335.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	7.58	-48.53	2	5	1	54	336.431	6	↓ MOL2 SDF SMILES Flexibase

65526435

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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)	2.24	5.84	-13.79	1	5	0	53	335.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	7.59	-48.61	2	5	1	54	336.431	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5486
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 = 5486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5486&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": "5486"        

    });
</script>

ZINC 12

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