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

58003009

Analogs

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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)	3.58	9.25	-10.04	1	3	0	38	287.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	9.7	-31.36	2	3	1	39	288.371	4	↓ MOL2 SDF SMILES Flexibase

58003011

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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)	3.58	9.25	-10.01	1	3	0	38	287.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	9.71	-31.36	2	3	1	39	288.371	4	↓ MOL2 SDF SMILES Flexibase

62838589

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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)	0.39	5.79	-52.12	4	4	1	65	271.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	5.46	-8.36	3	4	0	64	270.361	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	6.25	-97.17	5	4	2	67	272.377	4	↓ MOL2 SDF SMILES Flexibase

62838590

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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)	0.39	5.79	-52.17	4	4	1	65	271.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	5.37	-7.8	3	4	0	64	270.361	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	6.25	-97.19	5	4	2	67	272.377	4	↓ MOL2 SDF SMILES Flexibase

69714069

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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)	3.23	7.11	-9.3	2	4	0	58	364.268	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	7.57	-32.16	3	4	1	59	365.276	4	↓ MOL2 SDF SMILES Flexibase

49281614

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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)	2.23	5.11	-9.84	2	4	0	58	289.335	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	5.56	-32.4	3	4	1	59	290.343	4	↓ MOL2 SDF SMILES Flexibase

49281616

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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)	2.23	5.2	-9.79	2	4	0	58	289.335	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	5.66	-32.41	3	4	1	59	290.343	4	↓ MOL2 SDF SMILES Flexibase

49390231

Analogs

37862706

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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)	3.71	8.63	-8.82	1	3	0	38	289.791	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	9.08	-29.47	2	3	1	39	290.799	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 179423
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 = 179423 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=179423&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": "179423"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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