ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

12222266

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)	2.90	1.3	-54.74	2	5	1	53	379.528	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	1.41	-109.54	3	5	2	55	380.536	8	↓ MOL2 SDF SMILES Flexibase

12222319

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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)	2.25	2.44	-55	1	5	1	43	365.501	8	↓ MOL2 SDF SMILES Flexibase

12222761

Analogs

26160091

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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)	1.20	1.57	-54.84	2	5	1	53	369.464	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	1.68	-110.55	3	5	2	55	370.472	7	↓ MOL2 SDF SMILES Flexibase

12222965

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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)	2.83	1.44	-57.02	2	5	1	53	379.528	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	1.55	-112.39	3	5	2	55	380.536	7	↓ MOL2 SDF SMILES Flexibase

12223322

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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)	2.83	1.44	-55.13	2	5	1	53	379.528	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	1.55	-109.8	3	5	2	55	380.536	7	↓ MOL2 SDF SMILES Flexibase

69509898

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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)	1.73	6.26	-13.1	2	4	0	58	297.333	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	6.69	-43.07	3	4	1	59	298.341	4	↓ MOL2 SDF SMILES Flexibase

55108299

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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)	2.73	11.09	-15.46	0	4	0	38	321.424	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	11.56	-37.04	1	4	1	39	322.432	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93650
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 = 93650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=93650&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": "93650"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results