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

41650692

Analogs

12442669
9423948

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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)	3.55	10.17	-14.38	0	6	0	61	437.499	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	10.63	-47.64	1	6	1	62	438.507	3	↓ MOL2 SDF SMILES Flexibase

41650899

Analogs

9423405
8992305
28182775

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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)	3.93	11.09	-14.02	0	6	0	61	451.526	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	11.55	-47.4	1	6	1	62	452.534	4	↓ MOL2 SDF SMILES Flexibase

41651092

Analogs

8993236
9422086
28182429

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)	3.58	9.46	-16.6	0	7	0	70	467.525	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	9.92	-50.23	1	7	1	71	468.533	4	↓ MOL2 SDF SMILES Flexibase

41651275

Analogs

9423320
9422207

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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)	3.96	10.38	-16.23	0	7	0	70	481.552	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	10.83	-49.87	1	7	1	71	482.56	5	↓ MOL2 SDF SMILES Flexibase

41661926

Analogs

9423575
9423948
9422227

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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)	3.17	9.52	-14.61	0	6	0	61	423.472	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	9.98	-47.82	1	6	1	62	424.48	3	↓ MOL2 SDF SMILES Flexibase

41662162

Analogs

8992305
9423405
9423914

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)	3.55	10.44	-14.2	0	6	0	61	437.499	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	10.9	-47.53	1	6	1	62	438.507	4	↓ MOL2 SDF SMILES Flexibase

41662429

Analogs

28182429
8993236
9422086

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)	3.21	8.81	-16.79	0	7	0	70	453.498	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	9.27	-50.48	1	7	1	71	454.506	4	↓ MOL2 SDF SMILES Flexibase

41662681

Analogs

9422207
9423320

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)	3.58	9.74	-16.36	0	7	0	70	467.525	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	10.19	-50.11	1	7	1	71	468.533	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561883
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 = 561883 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561883&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": "561883"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results