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

41651412

Analogs

12442669
9423004

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)	2.04	5.02	-12.23	0	6	0	65	352.39	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	7.86	-43.76	1	6	1	66	353.398	4	↓ MOL2 SDF SMILES Flexibase

41651428

Analogs

12442669
12442578

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)	2.73	6.26	-10.16	0	5	0	56	336.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	9.22	-40.61	1	5	1	57	337.399	2	↓ MOL2 SDF SMILES Flexibase

41651447

Analogs

12442669
12442667

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)	2.31	5.71	-11.54	0	6	0	65	366.417	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	8.54	-46.44	1	6	1	66	367.425	5	↓ MOL2 SDF SMILES Flexibase

41651454

Analogs

12442669
12442667

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)	3.18	7.67	-9.85	0	5	0	56	350.418	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	10.13	-43.34	1	5	1	57	351.426	3	↓ MOL2 SDF SMILES Flexibase

41662859

Analogs

9423749
13692664
12442522

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)	1.66	4.36	-12.22	0	6	0	65	338.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	7.24	-43.9	1	6	1	66	339.371	4	↓ MOL2 SDF SMILES Flexibase

41662876

Analogs

9423749
13692664
9422600

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)	2.35	5.6	-10.09	0	5	0	56	322.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	8.59	-40.85	1	5	1	57	323.372	2	↓ MOL2 SDF SMILES Flexibase

41662896

Analogs

9423749
13692664
9423372

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)	1.93	5.05	-11.57	0	6	0	65	352.39	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	7.91	-46.58	1	6	1	66	353.398	5	↓ MOL2 SDF SMILES Flexibase

41662902

Analogs

13692664
9423749
9422600

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)	2.80	6.99	-10.19	0	5	0	56	336.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.52	-43.54	1	5	1	57	337.399	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 562037
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 = 562037 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=562037&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": "562037"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results