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

55075495

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)	1.77	4.99	-85.58	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.06	-37.2	2	3	1	23	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	1.9	-0.67	1	3	0	19	239.407	3	↓ MOL2 SDF SMILES Flexibase

55075496

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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)	1.77	4.99	-85.83	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	1.82	-0.67	1	3	0	19	239.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.7	-30.47	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase

55075500

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)	1.77	5.13	-86.08	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	1.91	-0.66	1	3	0	19	239.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.85	-29.63	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase

55075504

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)	1.77	5.13	-85.9	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.23	-38.53	2	3	1	23	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	1.96	-0.61	1	3	0	19	239.407	3	↓ MOL2 SDF SMILES Flexibase

55076078

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)	1.69	5.32	-87.39	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	4.05	-32.35	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.36	-37.39	2	3	1	23	240.415	3	↓ MOL2 SDF SMILES Flexibase

55076080

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)	1.69	5.45	-87.95	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.47	-38.74	2	3	1	23	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	4.23	-31.51	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 393930
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 = 393930 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=393930&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": "393930"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results