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

9560810

Analogs

9560811
9560812
9560813

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)	1.67	8.44	-12.79	2	7	0	87	454.53	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	8.91	-49.56	3	7	1	89	455.538	7	↓ MOL2 SDF SMILES Flexibase

9560811

Analogs

9560812
9560813
9560810

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)	1.67	9.32	-14.17	2	7	0	87	454.53	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	9.78	-47.21	3	7	1	89	455.538	7	↓ MOL2 SDF SMILES Flexibase

9560812

Analogs

9560813
9560810
9560811

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)	1.67	10	-17.45	2	7	0	87	454.53	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	10.47	-54.75	3	7	1	89	455.538	7	↓ MOL2 SDF SMILES Flexibase

9560813

Analogs

9560810
9560811
9560812

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)	1.67	9.07	-18.46	2	7	0	87	454.53	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	9.54	-55.95	3	7	1	89	455.538	7	↓ MOL2 SDF SMILES Flexibase

9560998

Analogs

9560999
9561000
9561001

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)	1.74	10.96	-16.92	1	7	0	76	468.557	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	11.42	-55.34	2	7	1	78	469.565	7	↓ MOL2 SDF SMILES Flexibase

9560999

Analogs

9561000
9561001
9560998

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)	1.74	10.95	-16.44	1	7	0	76	468.557	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	11.42	-49.32	2	7	1	78	469.565	7	↓ MOL2 SDF SMILES Flexibase

9561000

Analogs

9561001
9560998
9560999

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)	1.74	11.87	-15.77	1	7	0	76	468.557	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	12.34	-51.14	2	7	1	78	469.565	7	↓ MOL2 SDF SMILES Flexibase

9561001

Analogs

9560998
9560999

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	1.74	11.49	-15.74	1	7	0	76	468.557	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	11.96	-50.45	2	7	1	78	469.565	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7657
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 = 7657 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7657&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": "7657"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results