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)	1.47	3.84	-56.6	2	6	1	73	244.278	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	2.39	-15.09	1	6	0	69	243.27	4	↓ MOL2 SDF SMILES Flexibase

52576625

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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)	1.85	4.7	-55.79	2	6	1	73	258.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	3.32	-14.91	1	6	0	69	257.297	5	↓ MOL2 SDF SMILES Flexibase

52576626

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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)	2.35	5.45	-56.67	2	6	1	73	272.332	6	↓ MOL2 SDF SMILES Flexibase

52576627

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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)	2.15	5.22	-53.52	2	6	1	73	272.332	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4	-14.63	1	6	0	69	271.324	5	↓ MOL2 SDF SMILES Flexibase

52576629

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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)	2.66	5.65	-51.98	2	6	1	73	286.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	4.41	-14.62	1	6	0	69	285.351	5	↓ MOL2 SDF SMILES Flexibase

52576630

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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)	2.59	6.15	-56.94	2	6	1	73	286.359	6	↓ MOL2 SDF SMILES Flexibase

52576651

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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)	1.10	1.97	-53.46	3	6	1	84	230.251	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	1.56	-11.37	2	6	0	83	229.243	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14313
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 = 14313 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14313&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": "14313"        

    });
</script>

ZINC 12

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Parameters Provided:

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