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

68954886

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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)	0.83	2.61	-36.72	2	2	1	20	169.292	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	1.57	-1.1	1	2	0	15	168.284	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	3.86	-29.48	2	2	1	16	169.292	2	↓ MOL2 SDF SMILES Flexibase

68954891

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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)	0.83	3.01	-36.3	2	2	1	20	169.292	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	1.63	-0.74	1	2	0	15	168.284	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	3.89	-30.11	2	2	1	16	169.292	2	↓ MOL2 SDF SMILES Flexibase

68954894

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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	5.63	-100.97	3	2	2	21	184.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.67	-37.07	2	2	1	20	183.319	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	2.11	-0.92	1	2	0	15	182.311	3	↓ MOL2 SDF SMILES Flexibase

68954897

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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	5.59	-100.38	3	2	2	21	184.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.57	-37.18	2	2	1	20	183.319	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	2.3	-0.6	1	2	0	15	182.311	3	↓ MOL2 SDF SMILES Flexibase

68954900

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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)	1.71	6.35	-103.27	3	2	2	21	198.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.31	-37.29	2	2	1	20	197.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.11	-0.56	1	2	0	15	196.338	4	↓ MOL2 SDF SMILES Flexibase

68954902

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)	1.71	6.35	-103.23	3	2	2	21	198.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.04	-0.53	1	2	0	15	196.338	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.29	-37.22	2	2	1	20	197.346	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 262231
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 = 262231 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=262231&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": "262231"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results