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

11820542

Analogs

11820543

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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	2.26	-36.9	1	4	1	38	386.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	2.32	-104.48	2	4	2	39	387.474	4	↓ MOL2 SDF SMILES Flexibase

11820543

Analogs

11820542

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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	1.96	-41.21	1	4	1	38	386.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	1.99	-109.25	2	4	2	39	387.474	4	↓ MOL2 SDF SMILES Flexibase

11821231

Analogs

11821232
39638397
39638398
39638419
39638420

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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)	1.75	0.69	-35.61	1	6	1	56	396.511	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	0.75	-105.99	2	6	2	57	397.519	6	↓ MOL2 SDF SMILES Flexibase

11821232

Analogs

39638397
39638398
39638419
39638420
39638629

Draw Identity 99% 90% 80% 70%

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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)	1.75	0.91	-35.57	1	6	1	56	396.511	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	0.97	-108.65	2	6	2	57	397.519	6	↓ MOL2 SDF SMILES Flexibase

11822105

Analogs

11822106
39638629
39638630
39639107
39639108

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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)	1.80	0.85	-35.64	1	6	1	56	410.538	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	0.86	-103.39	2	6	2	57	411.546	6	↓ MOL2 SDF SMILES Flexibase

11822106

Analogs

39638629
39638630
11822105

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	1.80	0.9	-41.05	1	6	1	56	410.538	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	0.92	-106.49	2	6	2	57	411.546	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 53372
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 = 53372 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=53372&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": "53372"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results