ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52480293

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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)	-0.48	1.35	-119.49	3	6	2	81	261.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	-0.75	-54.15	2	6	1	80	260.339	4	↓ MOL2 SDF SMILES Flexibase

52480294

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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)	-0.10	2.21	-119.57	3	6	2	81	275.374	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.10	0.11	-53.39	2	6	1	80	274.366	5	↓ MOL2 SDF SMILES Flexibase

52480295

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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)	0.40	2.96	-121.07	3	6	2	81	289.401	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	0.86	-54.31	2	6	1	80	288.393	6	↓ MOL2 SDF SMILES Flexibase

52480296

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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)	0.20	2.73	-118.11	3	6	2	81	289.401	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.20	0.62	-51.31	2	6	1	80	288.393	5	↓ MOL2 SDF SMILES Flexibase

52480298

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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)	0.71	3.16	-117.27	3	6	2	81	303.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	1.06	-49.77	2	6	1	80	302.42	5	↓ MOL2 SDF SMILES Flexibase

52480299

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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)	0.65	3.66	-121.91	3	6	2	81	303.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	1.56	-54.48	2	6	1	80	302.42	6	↓ MOL2 SDF SMILES Flexibase

52480318

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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)	-0.85	-0.52	-124.42	4	6	2	92	247.32	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.85	-2.62	-59.72	3	6	1	91	246.312	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 242560
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 = 242560 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=242560&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": "242560"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results