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

4736565

Analogs

39742893
39742895
39743204
39743206
39744629

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)	0.98	5.39	-24.13	2	8	0	101	408.484	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	6.53	-43.66	3	8	1	103	409.492	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	3.25	-24.99	2	8	0	105	408.484	6	↓ MOL2 SDF SMILES Flexibase

4736566

Analogs

39741709
39741712
39742893
39742895
39743204

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)	0.87	5.29	-26.75	2	8	0	101	390.494	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	6.42	-45.6	3	8	1	103	391.502	6	↓ MOL2 SDF SMILES Flexibase

4736567

Analogs

39742264
39742266
39742893
39742895
39743204

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)	1.25	6.19	-26.17	2	8	0	101	404.521	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	7.31	-44.85	3	8	1	103	405.529	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	6.48	-25.99	2	8	0	101	404.521	7	↓ MOL2 SDF SMILES Flexibase

4736568

Analogs

39742264
39742266
39742893
39742895
39743204

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)	1.32	5.99	-26.68	2	8	0	101	404.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	7.12	-45.49	3	8	1	103	405.529	6	↓ MOL2 SDF SMILES Flexibase

4736569

Analogs

39742264
39742266
39742893
39742895
39743204

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)	1.27	6.21	-26.13	2	8	0	101	404.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	7.35	-45.17	3	8	1	103	405.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	3.96	-25.83	2	8	0	105	404.521	6	↓ MOL2 SDF SMILES Flexibase

4736570

Analogs

39742264
39742266
39743204
39743206
39744052

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)	1.65	7.02	-25.51	2	8	0	101	418.548	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	8.15	-44.37	3	8	1	103	419.556	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	5.25	-19.93	2	8	0	105	418.548	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 248603
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 = 248603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=248603&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": "248603"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results