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

35894202

Analogs

35894204
35894205
35894207
35894007

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)	3.16	9.51	-41.27	2	5	1	46	384.544	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	7.35	-9.9	1	5	0	45	383.536	4	↓ MOL2 SDF SMILES Flexibase

35894204

Analogs

35894205
35894207
35894007
35894202

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)	3.16	9.71	-36.94	2	5	1	46	384.544	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	7.48	-8.88	1	5	0	45	383.536	4	↓ MOL2 SDF SMILES Flexibase

35894205

Analogs

35894207
35894007
35894202
35894204

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)	3.16	9.72	-35.29	2	5	1	46	384.544	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	7.26	-8.05	1	5	0	45	383.536	4	↓ MOL2 SDF SMILES Flexibase

35894207

Analogs

35894007
35894202
35894204
35894205

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)	3.16	9.52	-42.66	2	5	1	46	384.544	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	7.35	-10.04	1	5	0	45	383.536	4	↓ MOL2 SDF SMILES Flexibase

35894855

Analogs

35894857
35894859
35894861
35894570
35555316

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)	3.10	10.22	-54.35	2	8	1	92	429.541	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	8.06	-12.63	1	8	0	91	428.533	5	↓ MOL2 SDF SMILES Flexibase

35894857

Analogs

35894859
35894861
35894570
35894855
35555316

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)	3.10	10.41	-50.17	2	8	1	92	429.541	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	8.19	-12.2	1	8	0	91	428.533	5	↓ MOL2 SDF SMILES Flexibase

35894859

Analogs

35894861
35894570
35894855
35894857
35555316

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)	3.10	10.42	-48.46	2	8	1	92	429.541	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	8.21	-11.43	1	8	0	91	428.533	5	↓ MOL2 SDF SMILES Flexibase

35894861

Analogs

35894570
35894855
35894857
35894859
35555316

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)	3.10	10.22	-56.07	2	8	1	92	429.541	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	8.04	-13.32	1	8	0	91	428.533	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 41926
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 = 41926 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=41926&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": "41926"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results