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

20890202

Analogs

20890206
6767636
6767637

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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)	1.61	6.36	-22.35	1	7	0	82	375.45	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	7.27	-44.81	2	7	1	84	376.458	5	↓ MOL2 SDF SMILES Flexibase

20890206

Analogs

20890202
6767636
6767637

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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)	1.61	6.35	-22.37	1	7	0	82	375.45	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	7.26	-44.81	2	7	1	84	376.458	5	↓ MOL2 SDF SMILES Flexibase

20890209

Analogs

20890213
46017547
46017598
46017601
46017603

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)	3.37	10.35	-22.88	1	7	0	82	469.538	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	11.24	-51.39	2	7	1	84	470.546	7	↓ MOL2 SDF SMILES Flexibase

20890213

Analogs

46017547
46017598
46017601
46017603
46017606

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)	3.37	10.32	-22.89	1	7	0	82	469.538	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	11.22	-51.45	2	7	1	84	470.546	7	↓ MOL2 SDF SMILES Flexibase

20890218

Analogs

20890222
46017453
46017475
46017478
46017481

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)	3.32	10.32	-23.61	1	7	0	82	469.538	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	11.21	-45.59	2	7	1	84	470.546	7	↓ MOL2 SDF SMILES Flexibase

20890222

Analogs

46017453
46017475
46017478
46017481
46017483

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)	3.32	10.29	-23.88	1	7	0	82	469.538	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	11.17	-45.96	2	7	1	84	470.546	7	↓ MOL2 SDF SMILES Flexibase

20890225

Analogs

20890230

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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)	1.09	3.49	-21.69	2	6	0	84	317.37	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.39	-44.05	3	6	1	85	318.378	2	↓ MOL2 SDF SMILES Flexibase

20890230

Analogs

20890225

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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)	1.09	3.51	-21.71	2	6	0	84	317.37	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.41	-44.05	3	6	1	85	318.378	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 76034
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 = 76034 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=76034&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": "76034"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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