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

8837702

Analogs

8837703
9123715
9123716
35484298
35484299

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)	2.59	12.02	-73.78	1	10	0	128	463.494	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	9.49	-55.23	0	10	-1	127	462.486	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	1.19	-61.76	1	10	1	122	464.502	7	↓ MOL2 SDF SMILES Flexibase

8837703

Analogs

9123715
9123716
35484298
35484299
35521264

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)	2.59	11.47	-70.38	1	10	0	128	463.494	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	8.94	-55.4	0	10	-1	127	462.486	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	1.51	-61.83	1	10	1	122	464.502	7	↓ MOL2 SDF SMILES Flexibase

20358149

Analogs

33813949
33813953
33813954
33813974
33813982

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	11.41	-71.82	1	7	0	82	418.497	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	8.88	-60.8	0	7	-1	81	417.489	6	↓ MOL2 SDF SMILES Flexibase

20358150

Analogs

33813949
33813953
33813954
33813974
33813982

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	10.89	-70.45	1	7	0	82	418.497	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	8.36	-60.54	0	7	-1	81	417.489	6	↓ MOL2 SDF SMILES Flexibase

20358258

Analogs

33674981
33674982
33813429
33813430
33813862

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)	2.90	11.86	-77.02	1	9	0	101	506.603	11	↓ MOL2 SDF SMILES Flexibase

20358259

Analogs

33674981
33674982
33813429
33813430
33813862

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)	2.90	11.61	-71.73	1	9	0	101	506.603	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5969
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 = 5969 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5969&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": "5969"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results