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

41650702

Analogs

20648888
28182425
28182775

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)	3.59	8.25	-12.68	0	7	0	60	473.573	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	10.52	-52.33	1	7	1	61	474.581	5	↓ MOL2 SDF SMILES Flexibase

41650908

Analogs

28182775
20625037

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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	9.18	-12.42	0	7	0	60	487.6	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	11.44	-52.11	1	7	1	61	488.608	6	↓ MOL2 SDF SMILES Flexibase

41651105

Analogs

20648018
28182443
20647759

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)	3.62	7.55	-14.79	0	8	0	69	503.599	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	9.81	-54.99	1	8	1	71	504.607	6	↓ MOL2 SDF SMILES Flexibase

41651285

Analogs

20647759
28182806
9422151

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)	4.00	8.46	-14.36	0	8	0	69	517.626	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	10.73	-54.69	1	8	1	71	518.634	7	↓ MOL2 SDF SMILES Flexibase

41661937

Analogs

20648888
28182425

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	7.6	-12.88	0	7	0	60	459.546	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	9.87	-52.51	1	7	1	61	460.554	5	↓ MOL2 SDF SMILES Flexibase

41662173

Analogs

20625037

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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)	3.59	8.53	-12.49	0	7	0	60	473.573	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	10.79	-52.41	1	7	1	61	474.581	6	↓ MOL2 SDF SMILES Flexibase

41662443

Analogs

20648018
28182443
28182440

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)	3.25	6.9	-14.98	0	8	0	69	489.572	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	9.17	-55.29	1	8	1	71	490.58	6	↓ MOL2 SDF SMILES Flexibase

41662692

Analogs

20647759
28182806
28182851

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)	3.62	7.81	-14.55	0	8	0	69	503.599	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	10.08	-54.93	1	8	1	71	504.607	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561886
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 = 561886 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561886&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": "561886"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results