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

41532373

Analogs

41532376
41532599
41532602
39849109
39849110

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)	1.09	5.59	-60.18	0	6	-1	87	298.274	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.69	-13.89	1	6	0	84	299.282	4	↓ MOL2 SDF SMILES Flexibase

41532376

Analogs

41532599
41532602
39849109
39849110
39849131

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)	1.09	5.59	-60.18	0	6	-1	87	298.274	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.7	-13.91	1	6	0	84	299.282	4	↓ MOL2 SDF SMILES Flexibase

41532379

Analogs

41532382
41532604
41532606
39849047
39849048

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)	1.31	6.4	-61.07	0	6	-1	87	312.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	5.52	-14.22	1	6	0	84	313.309	4	↓ MOL2 SDF SMILES Flexibase

41532382

Analogs

41532604
41532606
39849047
39849048
39849075

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)	1.31	6.39	-60.89	0	6	-1	87	312.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	5.5	-14	1	6	0	84	313.309	4	↓ MOL2 SDF SMILES Flexibase

41532599

Analogs

41532602
39849109
39849110
39849131
39849132

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)	1.46	6.58	-60.74	0	6	-1	87	312.301	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.7	-13.62	1	6	0	84	313.309	5	↓ MOL2 SDF SMILES Flexibase

41532602

Analogs

39849109
39849110
39849131
39849132
39849439

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)	1.46	6.5	-60.75	0	6	-1	87	312.301	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.62	-13.92	1	6	0	84	313.309	5	↓ MOL2 SDF SMILES Flexibase

41532604

Analogs

41532606
39849047
39849048
39849075
39849076

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)	1.68	7.41	-61.44	0	6	-1	87	326.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	6.52	-13.84	1	6	0	84	327.336	5	↓ MOL2 SDF SMILES Flexibase

41532606

Analogs

39849047
39849048
39849075
39849076
39849111

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)	1.68	7.33	-61.51	0	6	-1	87	326.328	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	6.44	-14.02	1	6	0	84	327.336	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 544979
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 = 544979 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=544979&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": "544979"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results