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

8979666

Analogs

8979667
8979788
8979789

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)	1.86	-3.74	-13.34	2	6	0	83	378.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	-3.63	-47.25	3	6	1	85	379.465	5	↓ MOL2 SDF SMILES Flexibase

8979667

Analogs

8979788
8979789
8979666

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)	1.86	-3.74	-13.33	2	6	0	83	378.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	-3.63	-47.29	3	6	1	85	379.465	5	↓ MOL2 SDF SMILES Flexibase

8979705

Analogs

8979706

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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)	2.02	-3.02	-13.2	2	6	0	83	396.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	-2.91	-47.84	3	6	1	85	397.455	5	↓ MOL2 SDF SMILES Flexibase

8979706

Analogs

8979705

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)	2.02	-3	-13.04	2	6	0	83	396.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	-2.89	-47.93	3	6	1	85	397.455	5	↓ MOL2 SDF SMILES Flexibase

8979788

Analogs

8979789
8979666
8979667

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	-3.42	-13.06	2	6	0	83	392.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	-3.31	-47.21	3	6	1	85	393.492	5	↓ MOL2 SDF SMILES Flexibase

8979789

Analogs

8979666
8979667
8979788

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)	2.31	-3.42	-13.09	2	6	0	83	392.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	-3.31	-47.15	3	6	1	85	393.492	5	↓ MOL2 SDF SMILES Flexibase

8979850

Analogs

8979851

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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	-3.7	-14.04	2	7	0	93	408.483	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	-3.59	-49.17	3	7	1	94	409.491	6	↓ MOL2 SDF SMILES Flexibase

8979851

Analogs

8979850

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	-3.7	-14.05	2	7	0	93	408.483	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	-3.59	-49.17	3	7	1	94	409.491	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6146
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 = 6146 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6146&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": "6146"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results