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

37827661

Analogs

45291482
48158754
32676138

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)	2.00	6.73	-55.2	0	5	-1	64	327.813	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	8.96	-73.03	1	5	0	65	328.821	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.01	-58.93	2	5	1	62	329.829	4	↓ MOL2 SDF SMILES Flexibase

37827662

Analogs

45291482
48158754
32676138

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)	2.00	6.81	-48.63	0	5	-1	64	327.813	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	9.03	-74.6	1	5	0	65	328.821	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.05	-51.51	2	5	1	62	329.829	4	↓ MOL2 SDF SMILES Flexibase

37827663

Analogs

45291482
48158754
32676138

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)	2.00	6.82	-48.94	0	5	-1	64	327.813	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	9.05	-77.5	1	5	0	65	328.821	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.05	-52.58	2	5	1	62	329.829	4	↓ MOL2 SDF SMILES Flexibase

37827664

Analogs

45291482
48158754
32676138

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)	2.00	6.73	-55.27	0	5	-1	64	327.813	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	8.95	-63.46	1	5	0	65	328.821	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.01	-57.98	2	5	1	62	329.829	4	↓ MOL2 SDF SMILES Flexibase

37827841

Analogs

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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)	1.20	6.11	-55.61	0	5	-1	64	293.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	8.33	-69.22	1	5	0	65	294.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	6.38	-54.36	2	5	1	62	295.384	4	↓ MOL2 SDF SMILES Flexibase

37827842

Analogs

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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)	1.20	6.19	-48.96	0	5	-1	64	293.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	8.41	-70.73	1	5	0	65	294.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	6.43	-47.14	2	5	1	62	295.384	4	↓ MOL2 SDF SMILES Flexibase

37827843

Analogs

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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)	1.20	6.2	-49.04	0	5	-1	64	293.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	8.42	-73.39	1	5	0	65	294.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	6.42	-48.19	2	5	1	62	295.384	4	↓ MOL2 SDF SMILES Flexibase

37827844

Analogs

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)	1.20	6.11	-56.56	0	5	-1	64	293.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	8.33	-60.57	1	5	0	65	294.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	6.39	-53.53	2	5	1	62	295.384	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 580420
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 = 580420 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=580420&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": "580420"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results