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

17970019

Analogs

4893457
4893459

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 Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.75	7.26	-14.37	8	96	343.339	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.75	7.58	-10.97	8	96	343.339	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.75	7.26	-14.26	8	96	343.339	4	↓ MOL2 SDF SMILES Flexibase

17994601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.35	2.92	-16.99	1	8	97	303.274	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.35	2.89	-10.95	1	8	97	303.274	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.35	2.92	-16.26	1	8	97	303.274	4	↓ MOL2 SDF SMILES Flexibase

17995435

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	5.73	-17.2	1	7	88	355.272	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.54	5.53	-13.84	1	7	88	355.272	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.54	5.69	-15.17	1	7	88	355.272	5	↓ MOL2 SDF SMILES Flexibase

4170801

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)	0.45	4.56	-11.31	1	8	0	112	312.285	4	↓ MOL2 SDF SMILES Flexibase

4889084

Analogs

4459281

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	5.06	-14.66	1	7	88	301.302	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.24	5.04	-9.19	1	7	88	301.302	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.24	5.06	-14.74	1	7	88	301.302	4	↓ MOL2 SDF SMILES Flexibase

4889220

Analogs

4889221

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	4.7	-13.47	1	7	88	399.144	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.40	4.36	-8.96	1	7	88	399.144	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.40	4.71	-13.49	1	7	88	399.144	3	↓ MOL2 SDF SMILES Flexibase

4889221

Analogs

4889220

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	1.40	-1.91	-8.3	1	7	0	88	399.144	3	↓ MOL2 SDF SMILES Flexibase

4889393

Analogs

17837740

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.20	3.66	-18.81	1	9	114	345.311	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.20	3.65	-19.17	1	9	114	345.311	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.20	3.54	-22.76	1	9	114	345.311	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39933
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 = 39933 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39933&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": "39933"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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