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

69239908

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)	1.09	2.49	-12.91	1	5	0	70	256.327	5	↓ MOL2 SDF SMILES Flexibase

37840104

Analogs

36828717
36828718
36828922
37506605
37506606

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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)	1.97	2.78	-13.05	1	5	0	70	324.324	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	0.57	-49.39	0	5	-1	73	323.316	6	↓ MOL2 SDF SMILES Flexibase

37840105

Analogs

36828717
36828718
36828922
37506605
37506606

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)	1.97	2.91	-12.75	1	5	0	70	324.324	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	0.83	-48.27	0	5	-1	73	323.316	6	↓ MOL2 SDF SMILES Flexibase

37840507

Analogs

36829235
36829226
36829073
36829072
36829063

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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)	1.03	2.95	-14.24	1	6	0	79	300.38	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	0.86	-49.23	0	6	-1	83	299.372	7	↓ MOL2 SDF SMILES Flexibase

37840508

Analogs

36829235
36829226
36829073
36829072
36829063

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)	1.03	2.99	-14.72	1	6	0	79	300.38	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	1.07	-49.59	0	6	-1	83	299.372	7	↓ MOL2 SDF SMILES Flexibase

37840577

Analogs

36828835
36829001
36829223
36829072
36829073

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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)	0.72	1.85	-13.51	1	5	0	70	242.3	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	-0.22	-45.78	0	5	-1	73	241.292	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325667
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 = 325667 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325667&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": "325667"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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