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

42464301

Analogs

34926422
34926423
34926424

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)	0.39	5.44	-56.72	0	5	-1	70	226.252	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	3.5	-16.59	1	5	0	67	227.26	4	↓ MOL2 SDF SMILES Flexibase

42464303

Analogs

34926422
34926423
34926424

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)	0.39	5.11	-52.67	0	5	-1	70	226.252	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	3.19	-13.54	1	5	0	67	227.26	4	↓ MOL2 SDF SMILES Flexibase

42464305

Analogs

34926422
34926423
34926424

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)	0.39	5.53	-54.26	0	5	-1	70	226.252	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	3.54	-12.08	1	5	0	67	227.26	4	↓ MOL2 SDF SMILES Flexibase

42464307

Analogs

34926422
34926423
34926424

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)	0.39	5.21	-50.36	0	5	-1	70	226.252	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	3.22	-9.64	1	5	0	67	227.26	4	↓ MOL2 SDF SMILES Flexibase

42468494

Analogs

34926422
34926423
34926424

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)	0.76	6.28	-58.78	0	5	-1	70	240.279	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	4.86	-16.37	1	5	0	67	241.287	5	↓ MOL2 SDF SMILES Flexibase

42468497

Analogs

34926422
34926423
34926424

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)	0.76	5.96	-53.83	0	5	-1	70	240.279	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	4.58	-13.34	1	5	0	67	241.287	5	↓ MOL2 SDF SMILES Flexibase

42468500

Analogs

34926422
34926423
34926424

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)	0.76	6.51	-54.21	0	5	-1	70	240.279	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	4.52	-11.59	1	5	0	67	241.287	5	↓ MOL2 SDF SMILES Flexibase

42468503

Analogs

34926422
34926423
34926424

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)	0.76	6.19	-50.33	0	5	-1	70	240.279	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	4.19	-9.21	1	5	0	67	241.287	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 555934
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 = 555934 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=555934&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": "555934"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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