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

41192917

Analogs

41192919
41188942
41188945

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)	4.17	8.43	-31.72	2	2	1	29	287.452	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	7.35	-5.15	1	2	0	25	286.444	4	↓ MOL2 SDF SMILES Flexibase

41192919

Analogs

41188942
41188945
41192917

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)	4.17	8.48	-31.53	2	2	1	29	287.452	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	7.91	-4.64	1	2	0	25	286.444	4	↓ MOL2 SDF SMILES Flexibase

41193479

Analogs

41193482
41189492
41189495

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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)	4.39	9.64	-26.49	2	2	1	29	301.479	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	8.47	-5.32	1	2	0	25	300.471	4	↓ MOL2 SDF SMILES Flexibase

41193482

Analogs

41189492
41189495
41193479

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)	4.39	10.07	-28.3	2	2	1	29	301.479	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	9.48	-4.02	1	2	0	25	300.471	4	↓ MOL2 SDF SMILES Flexibase

41196099

Analogs

41196101

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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)	3.97	8.4	-25.2	2	2	1	29	287.452	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	6.95	-4.88	1	2	0	25	286.444	3	↓ MOL2 SDF SMILES Flexibase

41196101

Analogs

41196099

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)	3.97	6.35	-27.36	2	2	1	29	287.452	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	6.48	-5.77	1	2	0	25	286.444	3	↓ MOL2 SDF SMILES Flexibase

41196484

Analogs

41196486
41198916
41198919

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)	4.19	8.07	-28.52	2	2	1	29	301.479	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	8.62	-3.17	1	2	0	25	300.471	3	↓ MOL2 SDF SMILES Flexibase

41196486

Analogs

41198916
41198919
41196484

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)	4.19	8.73	-30.76	2	2	1	29	301.479	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	9.51	-3.4	1	2	0	25	300.471	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520585
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 = 520585 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520585&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": "520585"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results