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

20899382

Analogs

20899384

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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)	5.04	10.47	-11.96	1	8	0	100	466.563	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	10.87	-35.23	2	8	1	102	467.571	5	↓ MOL2 SDF SMILES Flexibase

20899384

Analogs

20899382

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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)	5.04	9.96	-21.34	1	8	0	100	466.563	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	10.35	-42.92	2	8	1	102	467.571	5	↓ MOL2 SDF SMILES Flexibase

20899386

Analogs

20899388

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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)	5.53	11.23	-44.97	2	7	1	92	437.545	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	10.83	-23.43	1	7	0	91	436.537	3	↓ MOL2 SDF SMILES Flexibase

20899388

Analogs

20899386

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)	5.53	11.69	-36.69	2	7	1	92	437.545	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	11.29	-13.53	1	7	0	91	436.537	3	↓ MOL2 SDF SMILES Flexibase

20899390

Analogs

20899392

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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)	5.48	10.11	-39.97	2	4	1	46	410.519	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.48	9.74	-15.36	1	4	0	45	409.511	2	↓ MOL2 SDF SMILES Flexibase

20899392

Analogs

20899390

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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)	5.48	10.04	-41.12	2	4	1	46	410.519	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.48	9.64	-16.04	1	4	0	45	409.511	2	↓ MOL2 SDF SMILES Flexibase

12537388

Analogs

12537389

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)	3.59	5.78	-11.78	2	4	0	54	327.384	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	6.07	-33.48	3	4	1	55	328.392	1	↓ MOL2 SDF SMILES Flexibase

12537389

Analogs

12537388

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)	3.59	5.86	-11.69	2	4	0	54	327.384	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	6.1	-33.51	3	4	1	55	328.392	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 81867
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 = 81867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=81867&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": "81867"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results