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

41513936

Analogs

41514127
41514960
41584871

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)	2.03	6.25	-41.19	2	6	1	71	366.441	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	7.02	-54.45	1	6	0	74	365.433	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.65	-47.19	0	6	-1	73	364.425	3	↓ MOL2 SDF SMILES Flexibase

41513957

Analogs

41514142
41514997
41584924

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)	1.65	5.61	-41.36	2	6	1	71	352.414	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.02	-46.09	0	6	-1	73	350.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	6.37	-54.25	1	6	0	74	351.406	3	↓ MOL2 SDF SMILES Flexibase

41514127

Analogs

41514960
41584871
41513936

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)	1.40	3.9	-40.75	3	7	1	91	396.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	2.21	-50.27	1	7	-1	93	394.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.47	-30.48	2	7	0	94	395.459	5	↓ MOL2 SDF SMILES Flexibase

41514142

Analogs

41514997
41584924
41513957

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)	1.02	3.27	-41.13	3	7	1	91	382.44	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.56	-49.2	1	7	-1	93	380.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	3.33	-42.32	3	7	1	91	382.44	5	↓ MOL2 SDF SMILES Flexibase

41514960

Analogs

41584871
41513936
41514127

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)	2.40	6.93	-39.65	2	6	1	71	380.468	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	5.42	-47.1	0	6	-1	73	378.452	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.66	-9.87	1	6	0	70	379.46	4	↓ MOL2 SDF SMILES Flexibase

41514997

Analogs

41584924
41513957
41514142

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)	2.03	6.29	-39.84	2	6	1	71	366.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	7.06	-51.83	1	6	0	74	365.433	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.02	-9.98	1	6	0	70	365.433	4	↓ MOL2 SDF SMILES Flexibase

41586037

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)	2.48	6.69	-15.2	1	8	0	96	423.469	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	7.46	-47.05	0	8	-1	99	422.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	8.9	-53.53	2	8	1	97	424.477	5	↓ MOL2 SDF SMILES Flexibase

41586091

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)	2.10	6.3	-14.89	1	8	0	96	409.442	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6.9	-48.3	0	8	-1	99	408.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	8.54	-52.23	2	8	1	97	410.45	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 538211
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 = 538211 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=538211&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": "538211"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results