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)	3.03	7.44	-49.43	2	5	1	60	290.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	6.38	-7.51	1	5	0	56	289.427	5	↓ MOL2 SDF SMILES Flexibase

54745289

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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)	1.89	5.13	-50.92	2	6	1	69	292.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	4.09	-9.6	1	6	0	65	291.399	6	↓ MOL2 SDF SMILES Flexibase

54745290

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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)	1.53	3.25	-57.47	3	5	1	71	234.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	2.86	-9.68	2	5	0	70	233.319	2	↓ MOL2 SDF SMILES Flexibase

54745291

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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)	1.91	5.13	-50.61	2	5	1	60	248.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	4.01	-7.85	1	5	0	56	247.346	3	↓ MOL2 SDF SMILES Flexibase

54745292

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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)	2.28	5.99	-49.32	2	5	1	60	262.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	4.93	-7.64	1	5	0	56	261.373	4	↓ MOL2 SDF SMILES Flexibase

54745293

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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)	2.79	6.75	-50.06	2	5	1	60	276.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.7	-7.47	1	5	0	56	275.4	5	↓ MOL2 SDF SMILES Flexibase

54745294

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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)	2.58	6.54	-47.12	2	5	1	60	276.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	5.5	-7.46	1	5	0	56	275.4	4	↓ MOL2 SDF SMILES Flexibase

54745296

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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)	3.09	6.87	-43.53	2	5	1	60	290.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	5.91	-7.4	1	5	0	56	289.427	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151591
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 = 151591 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151591&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": "151591"        

    });
</script>

ZINC 12

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