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)	3.02	6.96	-50.91	2	5	1	60	266.413	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.61	-6.75	1	5	0	56	265.405	5	↓ MOL2 SDF SMILES Flexibase

54745347

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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)	1.88	4.65	-51.41	2	6	1	69	268.385	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	3.32	-8.81	1	6	0	65	267.377	6	↓ MOL2 SDF SMILES Flexibase

54745348

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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)	1.52	2.82	-58.89	3	5	1	71	210.305	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.44	-7.95	2	5	0	70	209.297	2	↓ MOL2 SDF SMILES Flexibase

54745351

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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)	1.90	4.66	-51.01	2	5	1	60	224.332	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	3.23	-7.14	1	5	0	56	223.324	3	↓ MOL2 SDF SMILES Flexibase

54745352

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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)	2.27	5.52	-49.88	2	5	1	60	238.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	4.16	-6.98	1	5	0	56	237.351	4	↓ MOL2 SDF SMILES Flexibase

54745353

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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)	2.78	6.27	-50.7	2	5	1	60	252.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	4.93	-6.87	1	5	0	56	251.378	5	↓ MOL2 SDF SMILES Flexibase

54745354

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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)	2.57	6.04	-46.73	2	5	1	60	252.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	4.86	-6.84	1	5	0	56	251.378	4	↓ MOL2 SDF SMILES Flexibase

54745356

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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)	3.08	6.46	-44.45	2	5	1	60	266.413	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	5.24	-6.6	1	5	0	56	265.405	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151592
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 = 151592 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151592&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": "151592"        

    });
</script>

ZINC 12

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