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

69761302

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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)	2.49	4.79	-4.82	0	2	0	16	276.858	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	7.03	-36.44	1	2	1	17	277.866	3	↓ MOL2 SDF SMILES Flexibase

69761303

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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)	2.49	5	-5.44	0	2	0	16	276.858	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	6.83	-35.29	1	2	1	17	277.866	3	↓ MOL2 SDF SMILES Flexibase

69761306

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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)	1.94	5.02	-5.35	0	2	0	16	262.831	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	7.12	-36.14	1	2	1	17	263.839	3	↓ MOL2 SDF SMILES Flexibase

69761307

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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)	1.94	4.78	-5.71	0	2	0	16	262.831	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	6.83	-36.4	1	2	1	17	263.839	3	↓ MOL2 SDF SMILES Flexibase

69908946

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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)	2.33	5.91	-5.55	0	2	0	16	276.858	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	8.04	-39.24	1	2	1	17	277.866	3	↓ MOL2 SDF SMILES Flexibase

69908947

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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)	2.33	6.39	-5.36	0	2	0	16	276.858	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	8.1	-38.39	1	2	1	17	277.866	3	↓ MOL2 SDF SMILES Flexibase

69908948

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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)	2.33	6.38	-5.33	0	2	0	16	276.858	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	8.09	-38.37	1	2	1	17	277.866	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 445433
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 = 445433 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=445433&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": "445433"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results