ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54745014

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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)	2.75	8.58	-45.64	2	5	1	60	286.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.38	-8.09	1	5	0	56	285.395	5	↓ MOL2 SDF SMILES Flexibase

54745015

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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)	1.61	6.27	-46.31	2	6	1	69	288.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	4.94	-10.17	1	6	0	65	287.367	6	↓ MOL2 SDF SMILES Flexibase

54745016

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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)	1.25	4.43	-51.77	3	5	1	71	230.295	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	4.03	-9.43	2	5	0	70	229.287	2	↓ MOL2 SDF SMILES Flexibase

54745017

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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)	1.63	6.28	-46.16	2	5	1	60	244.322	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	4.85	-8.61	1	5	0	56	243.314	3	↓ MOL2 SDF SMILES Flexibase

54745018

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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)	2.00	7.14	-45.17	2	5	1	60	258.349	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.78	-8.43	1	5	0	56	257.341	4	↓ MOL2 SDF SMILES Flexibase

54745019

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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)	2.51	7.89	-45.88	2	5	1	60	272.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.55	-8.29	1	5	0	56	271.368	5	↓ MOL2 SDF SMILES Flexibase

54745020

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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)	2.30	7.67	-42.91	2	5	1	60	272.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	6.48	-8.2	1	5	0	56	271.368	4	↓ MOL2 SDF SMILES Flexibase

54745022

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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)	2.81	8.08	-40.3	2	5	1	60	286.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.86	-8.05	1	5	0	56	285.395	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151628
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 = 151628 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151628&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": "151628"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results