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

41195519

Analogs

41195521
41195523
41195525
41191851
41191854

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)	2.68	5.74	-36.01	2	3	1	39	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.77	-5.47	1	3	0	34	266.41	5	↓ MOL2 SDF SMILES Flexibase

41195521

Analogs

41195523
41195525
41191851
41191854
41191857

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)	2.68	5.92	-39.68	2	3	1	39	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.46	-6.91	1	3	0	34	266.41	5	↓ MOL2 SDF SMILES Flexibase

41195523

Analogs

41195525
41191851
41191854
41191857
41191860

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)	2.68	5.93	-39.86	2	3	1	39	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.28	-5.89	1	3	0	34	266.41	5	↓ MOL2 SDF SMILES Flexibase

41195525

Analogs

41191851
41191854
41191857
41191860
41195519

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)	2.68	5.79	-36.98	2	3	1	39	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.75	-6.1	1	3	0	34	266.41	5	↓ MOL2 SDF SMILES Flexibase

41197708

Analogs

41197710
41197712
41197714
41201048
41201051

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)	2.47	5.51	-33.21	2	3	1	39	267.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.65	-4.28	1	3	0	34	266.41	4	↓ MOL2 SDF SMILES Flexibase

41197710

Analogs

41197712
41197714
41201048
41201051
41201054

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)	2.47	5.67	-36.32	2	3	1	39	267.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.73	-7.95	1	3	0	34	266.41	4	↓ MOL2 SDF SMILES Flexibase

41197712

Analogs

41197714
41201048
41201051
41201054
41201057

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)	2.47	5.73	-37.39	2	3	1	39	267.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.7	-6.54	1	3	0	34	266.41	4	↓ MOL2 SDF SMILES Flexibase

41197714

Analogs

41201048
41201051
41201054
41201057
41197708

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)	2.47	5.62	-35.63	2	3	1	39	267.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.5	-6.36	1	3	0	34	266.41	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 521028
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 = 521028 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=521028&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": "521028"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results