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

37221529

Analogs

44510336
44510337
44510338
44510339
44510340

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)	3.77	9.77	-98.18	3	3	2	30	298.515	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	8.68	-32.04	2	3	1	26	297.507	8	↓ MOL2 SDF SMILES Flexibase

37221530

Analogs

44510336
44510337
44510338
44510339
44510340

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)	3.77	9.88	-97.14	3	3	2	30	298.515	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	8.89	-32.23	2	3	1	26	297.507	8	↓ MOL2 SDF SMILES Flexibase

37221531

Analogs

44510336
44510337
44510338
44510339
44510340

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)	3.39	9.16	-97.58	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	8.09	-34.35	2	3	1	26	283.48	7	↓ MOL2 SDF SMILES Flexibase

37221532

Analogs

44510336
44510337
44510338
44510339
44510340

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)	3.39	9.24	-96.78	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	8.24	-33.41	2	3	1	26	283.48	7	↓ MOL2 SDF SMILES Flexibase

37221533

Analogs

44510336
44510337
44510338
44510339
44510340

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)	3.39	9.24	-96.81	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	8.03	-34.22	2	3	1	26	283.48	7	↓ MOL2 SDF SMILES Flexibase

37221534

Analogs

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)	3.39	9.13	-97.87	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	8.03	-33.22	2	3	1	26	283.48	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 549375
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 = 549375 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=549375&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": "549375"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results