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

22755287

Analogs

700022
700023

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)	1.65	3.71	-10.22	1	6	0	67	306.41	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.37	-41.91	2	6	1	69	307.418	7	↓ MOL2 SDF SMILES Flexibase

22755292

Analogs

700022
700023

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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)	1.65	4.66	-8.26	1	6	0	67	306.41	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	5.09	-38.23	2	6	1	69	307.418	7	↓ MOL2 SDF SMILES Flexibase

41869082

Analogs

41869083

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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)	0.65	0.29	-8.56	1	6	0	67	278.356	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	3.47	-38.16	2	6	1	69	279.364	5	↓ MOL2 SDF SMILES Flexibase

41869083

Analogs

41869082

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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)	0.65	0.32	-8.43	1	6	0	67	278.356	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	3.86	-40.57	2	6	1	69	279.364	5	↓ MOL2 SDF SMILES Flexibase

41940376

Analogs

41940379
41940382
33673070
33673071

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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)	0.49	0.6	-9.18	1	6	0	67	278.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	2.87	-43.89	2	6	1	69	279.364	4	↓ MOL2 SDF SMILES Flexibase

41940379

Analogs

41940382
41940376
33673070
33673071

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.49	0.89	-8.97	1	6	0	67	278.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	2.85	-43.29	2	6	1	69	279.364	4	↓ MOL2 SDF SMILES Flexibase

41940382

Analogs

41940376
41940379
33673070

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	0.49	0.89	-8.97	1	6	0	67	278.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	2.84	-43.32	2	6	1	69	279.364	4	↓ MOL2 SDF SMILES Flexibase

41953814

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)	-0.85	-2.37	-8.58	3	7	0	93	251.29	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.85	-0.1	-42.49	4	7	1	95	252.298	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 122677
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 = 122677 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=122677&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": "122677"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results