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

69474066

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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)	1.82	7.38	-32.07	2	3	1	31	228.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	6.59	-7.92	1	3	0	30	227.311	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	7.85	-87.86	3	3	2	36	229.327	2	↓ MOL2 SDF SMILES Flexibase

69474069

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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)	1.82	7.14	-31.98	2	3	1	31	228.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	6.91	-7.6	1	3	0	30	227.311	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	7.63	-87.98	3	3	2	36	229.327	2	↓ MOL2 SDF SMILES Flexibase

69499065

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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)	2.19	8.2	-31.43	2	3	1	31	242.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	7.41	-7.57	1	3	0	30	241.338	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	8.66	-87.66	3	3	2	36	243.354	3	↓ MOL2 SDF SMILES Flexibase

69499067

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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)	2.19	7.8	-31.2	2	3	1	31	242.346	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	7.67	-7.15	1	3	0	30	241.338	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	8.34	-87.44	3	3	2	36	243.354	3	↓ MOL2 SDF SMILES Flexibase

69499068

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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)	2.69	8.95	-31.62	2	3	1	31	256.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	8.18	-7.21	1	3	0	30	255.365	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	9.41	-88.29	3	3	2	36	257.381	4	↓ MOL2 SDF SMILES Flexibase

69499070

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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)	2.69	8.57	-31.36	2	3	1	31	256.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	8.43	-6.69	1	3	0	30	255.365	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	9.1	-88.08	3	3	2	36	257.381	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 345911
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 = 345911 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=345911&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": "345911"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results