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)	2.92	8.55	-99.09	4	3	2	45	261.413	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	8.13	-48.35	3	3	1	44	260.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	8.44	-21.62	3	3	1	43	260.405	5	↓ MOL2 SDF SMILES Flexibase

69238285

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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)	2.04	8.14	-26.5	4	5	1	76	289.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	7.72	-6.35	3	5	0	75	288.395	5	↓ MOL2 SDF SMILES Flexibase

69238340

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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)	2.12	7.38	-34.31	4	4	1	68	273.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	8.77	-5.52	3	4	0	66	272.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	7.8	-87.65	5	4	2	69	274.412	5	↓ MOL2 SDF SMILES Flexibase

69238380

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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)	3.49	10.47	-4.96	0	3	0	40	255.365	4	↓ MOL2 SDF SMILES Flexibase

69238519

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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)	3.53	9.31	-30.94	3	3	1	43	290.456	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.87	-8.94	2	3	0	42	289.448	5	↓ MOL2 SDF SMILES Flexibase

69265296

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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)	3.30	11.19	-36.2	1	4	0	58	274.364	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 111002
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 = 111002 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=111002&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": "111002"        

    });
</script>

ZINC 12

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