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

8979386

Analogs

8979387
8979514
8979516

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)	2.25	-3.33	-14.5	2	6	0	83	392.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	-3.27	-44.93	3	6	1	85	393.492	5	↓ MOL2 SDF SMILES Flexibase

8979387

Analogs

8979514
8979516
8979386

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)	2.25	-3.33	-14.64	2	6	0	83	392.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	-3.27	-45.69	3	6	1	85	393.492	5	↓ MOL2 SDF SMILES Flexibase

8979418

Analogs

8979419

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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)	2.92	-3.48	-13.54	2	6	0	83	426.929	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	-3.42	-46.26	3	6	1	85	427.937	5	↓ MOL2 SDF SMILES Flexibase

8979419

Analogs

8979418

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)	2.92	-3.47	-13.85	2	6	0	83	426.929	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	-3.41	-45.24	3	6	1	85	427.937	5	↓ MOL2 SDF SMILES Flexibase

8979461

Analogs

8979463

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)	2.30	-3.28	-15.42	2	7	0	93	422.51	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	-3.23	-47.13	3	7	1	94	423.518	6	↓ MOL2 SDF SMILES Flexibase

8979463

Analogs

8979461

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)	2.30	-3.29	-15.31	2	7	0	93	422.51	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	-3.23	-48.11	3	7	1	94	423.518	6	↓ MOL2 SDF SMILES Flexibase

8979514

Analogs

8979516
8979386
8979387

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)	2.70	-3	-14.34	2	6	0	83	406.511	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	-2.94	-44.85	3	6	1	85	407.519	5	↓ MOL2 SDF SMILES Flexibase

8979516

Analogs

8979386
8979387
8979514

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)	2.70	-3.01	-14.36	2	6	0	83	406.511	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	-2.95	-45.66	3	6	1	85	407.519	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6039
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 = 6039 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6039&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": "6039"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results