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

69237295

Analogs

42351864

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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)	2.18	9.38	-48.89	0	4	-1	60	266.361	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	7.39	-5.78	1	4	0	58	267.369	7	↓ MOL2 SDF SMILES Flexibase

69237318

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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)	1.91	9.61	-59.99	0	4	-1	60	252.334	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	7.13	-13.26	1	4	0	58	253.342	6	↓ MOL2 SDF SMILES Flexibase

37832762

Analogs

36785047
36785048
36133056

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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)	1.85	9.32	-61.34	0	5	-1	70	296.387	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	7.44	-9.39	1	5	0	67	297.395	8	↓ MOL2 SDF SMILES Flexibase

37832763

Analogs

36785047
36785048
36133056

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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)	1.85	9.61	-61.7	0	5	-1	70	296.387	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	7.78	-9.37	1	5	0	67	297.395	8	↓ MOL2 SDF SMILES Flexibase

37833453

Analogs

35135366

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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)	1.53	8.7	-60.38	0	4	-1	60	238.307	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	6.22	-13.73	1	4	0	58	239.315	5	↓ MOL2 SDF SMILES Flexibase

38137720

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)	0.04	7.08	-56	1	4	-1	69	238.307	5	↓ MOL2 SDF SMILES Flexibase

38137721

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)	0.04	7.06	-55.26	1	4	-1	69	238.307	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 324915
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 = 324915 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324915&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": "324915"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results