ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37599516

Analogs

44623711

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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)	1.89	7.69	-39.56	2	3	1	34	228.319	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	6.62	-6.95	1	3	0	30	227.311	4	↓ MOL2 SDF SMILES Flexibase

37599659

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)	2.32	8.49	-39.57	2	3	1	34	242.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	7.2	-7.31	1	3	0	30	241.338	4	↓ MOL2 SDF SMILES Flexibase

37599771

Analogs

44623870
44623873

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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)	2.03	7.76	-42.38	2	3	1	34	246.309	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	6.68	-6.64	1	3	0	30	245.301	4	↓ MOL2 SDF SMILES Flexibase

37599859

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)	2.55	8.32	-41.41	2	3	1	34	262.764	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	7.03	-6.23	1	3	0	30	261.756	4	↓ MOL2 SDF SMILES Flexibase

37599971

Analogs

44623977
44623980
44623983
44623998
44624004

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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)	2.68	8.43	-41.43	2	3	1	34	307.215	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.14	-6.16	1	3	0	30	306.207	4	↓ MOL2 SDF SMILES Flexibase

37600083

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)	2.01	7.75	-42.46	2	3	1	34	246.309	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	6.67	-9.3	1	3	0	30	245.301	4	↓ MOL2 SDF SMILES Flexibase

37600195

Analogs

44624122
44624125
44624146
44624149

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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)	2.52	8.01	-39.58	2	3	1	34	262.764	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.72	-7.45	1	3	0	30	261.756	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 571449
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 = 571449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=571449&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": "571449"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results