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

41650682

Analogs

13683732
8993052
9423948

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)	4.10	10.09	-13.56	0	6	0	61	426.472	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	12.94	-55.3	1	6	1	62	427.48	3	↓ MOL2 SDF SMILES Flexibase

41650889

Analogs

9423851
9423405
8992305

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)	4.47	11.03	-13.26	0	6	0	61	440.499	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	13.86	-55.26	1	6	1	62	441.507	4	↓ MOL2 SDF SMILES Flexibase

41651081

Analogs

9423819
9422086
8993236

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)	4.13	9.39	-15.66	0	7	0	70	456.498	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	12.23	-58.51	1	7	1	71	457.506	4	↓ MOL2 SDF SMILES Flexibase

41651265

Analogs

8993294
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)	4.51	10.31	-15.29	0	7	0	70	470.525	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.51	13.15	-58.33	1	7	1	71	471.533	5	↓ MOL2 SDF SMILES Flexibase

41661915

Analogs

13683732
9423948
9423575

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)	3.72	9.45	-13.76	0	6	0	61	412.445	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	12.29	-55.78	1	6	1	62	413.453	3	↓ MOL2 SDF SMILES Flexibase

41662150

Analogs

8992305
9423405
28182779

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)	4.10	10.38	-13.38	0	6	0	61	426.472	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	13.21	-55.68	1	6	1	62	427.48	4	↓ MOL2 SDF SMILES Flexibase

41662412

Analogs

8993236
28182429
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)	3.75	8.75	-15.93	0	7	0	70	442.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	11.58	-58.94	1	7	1	71	443.479	4	↓ MOL2 SDF SMILES Flexibase

41662669

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)	4.13	9.66	-15.45	0	7	0	70	456.498	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	12.5	-58.76	1	7	1	71	457.506	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561880
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 = 561880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561880&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": "561880"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results