ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41513913

Analogs

41514108
41514936
41584866

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)	3.47	7.56	-43.43	2	5	1	58	385.509	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	5.77	-42.96	0	5	-1	60	383.493	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	5.2	-8.35	1	5	0	57	384.501	3	↓ MOL2 SDF SMILES Flexibase

41514108

Analogs

41514936
41584866
41513913

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)	2.84	4.94	-42.58	3	6	1	78	415.535	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	3.24	-46.29	1	6	-1	80	413.519	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	5.51	-30.45	2	6	0	81	414.527	5	↓ MOL2 SDF SMILES Flexibase

41514839

Analogs

41584832
20591190

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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)	3.47	7.36	-40.11	2	5	1	58	385.509	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.12	-50.53	1	5	0	61	384.501	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	5.1	-7.49	1	5	0	57	384.501	4	↓ MOL2 SDF SMILES Flexibase

41514936

Analogs

41584866
41513913
41514108

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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)	3.85	7.97	-40.07	2	5	1	58	399.536	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	6.46	-43.43	0	5	-1	60	397.52	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	5.7	-7.6	1	5	0	57	398.528	4	↓ MOL2 SDF SMILES Flexibase

41585996

Analogs

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Popular Name: ethyl ethyl

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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)	3.55	6.45	-12.01	1	7	0	83	428.51	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	7.21	-41.96	0	7	-1	86	427.502	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	8.67	-51.75	2	7	1	84	429.518	5	↓ MOL2 SDF SMILES Flexibase

41586030

Analogs

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Popular Name: ethyl ethyl

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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)	3.92	7.08	-12.16	1	7	0	83	442.537	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.85	-42.39	0	7	-1	86	441.529	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	9.32	-52.01	2	7	1	84	443.545	5	↓ MOL2 SDF SMILES Flexibase

41586049

Analogs

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Popular Name: ethyl ethyl

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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)	3.17	6.07	-11.52	1	7	0	83	414.483	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	6.67	-42.99	0	7	-1	86	413.475	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	8.32	-50.49	2	7	1	84	415.491	5	↓ MOL2 SDF SMILES Flexibase

41586084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.55	6.46	-12.3	1	7	0	83	428.51	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	7.23	-41.64	0	7	-1	86	427.502	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	8.69	-52.49	2	7	1	84	429.518	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 538200
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 = 538200 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=538200&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": "538200"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results