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

35017670

Analogs

35017672

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)	1.26	8.23	-85.44	2	9	0	115	493.539	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	6.05	-63.09	1	9	-1	114	492.531	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	7.67	-64.01	3	9	1	112	494.547	6	↓ MOL2 SDF SMILES Flexibase

35017672

Analogs

35017670

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)	1.26	7.92	-69.31	2	9	0	115	493.539	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	7.51	-53.6	1	9	-1	114	492.531	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	7.67	-53.94	3	9	1	112	494.547	6	↓ MOL2 SDF SMILES Flexibase

35017675

Analogs

35017677

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)	1.26	6.52	-12.88	2	9	0	111	493.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	7.14	-50.41	1	9	-1	114	492.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	8.28	-43.6	3	9	1	113	494.547	6	↓ MOL2 SDF SMILES Flexibase

35017677

Analogs

35017675

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)	1.26	6.58	-12.6	2	9	0	111	493.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	7.18	-50.27	1	9	-1	114	492.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	8.34	-43.74	3	9	1	113	494.547	6	↓ MOL2 SDF SMILES Flexibase

35017691

Analogs

35017693

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)	1.90	8.39	-69.6	2	8	0	98	465.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	7.78	-49.58	3	8	1	95	466.537	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	6.52	-10.88	2	8	0	94	465.529	6	↓ MOL2 SDF SMILES Flexibase

35017693

Analogs

35017691

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)	1.90	8.63	-72.03	2	8	0	98	465.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	8.03	-52.51	3	8	1	95	466.537	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	6.4	-11.2	2	8	0	94	465.529	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15078
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 = 15078 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15078&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": "15078"        

    });
</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