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

8979658

Analogs

8979659
8979780
8979781

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)	1.91	-3.76	-13.71	2	6	0	83	378.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	-3.65	-46.48	3	6	1	85	379.465	5	↓ MOL2 SDF SMILES Flexibase

8979659

Analogs

8979780
8979781
8979658

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	1.91	-3.76	-13.33	2	6	0	83	378.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	-3.65	-46.54	3	6	1	85	379.465	5	↓ MOL2 SDF SMILES Flexibase

8979693

Analogs

8979694

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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)	2.07	-3.04	-12.42	2	6	0	83	396.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	-2.93	-44.18	3	6	1	85	397.455	5	↓ MOL2 SDF SMILES Flexibase

8979694

Analogs

8979693

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)	2.07	-3.03	-13.49	2	6	0	83	396.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	-2.91	-46.99	3	6	1	85	397.455	5	↓ MOL2 SDF SMILES Flexibase

8979780

Analogs

8979781
8979658
8979659

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)	2.36	-3.44	-13.55	2	6	0	83	392.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	-3.33	-46.33	3	6	1	85	393.492	5	↓ MOL2 SDF SMILES Flexibase

8979781

Analogs

8979658
8979659
8979780

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)	2.36	-3.46	-12.7	2	6	0	83	392.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	-3.35	-43.19	3	6	1	85	393.492	5	↓ MOL2 SDF SMILES Flexibase

8979842

Analogs

8979843

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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	-3.72	-14.57	2	7	0	93	408.483	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	-3.61	-48.29	3	7	1	94	409.491	6	↓ MOL2 SDF SMILES Flexibase

8979843

Analogs

8979842

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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	-3.74	-13.62	2	7	0	93	408.483	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	-3.63	-45.04	3	7	1	94	409.491	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6139
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 = 6139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6139&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": "6139"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results