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

37818264

Analogs

49137079
49398623
57304894
57305125
11694021

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)	-1.08	-0.69	-47.42	4	7	1	95	267.309	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.90	-3.33	-65.84	3	7	0	101	266.301	1	↓ MOL2 SDF SMILES Flexibase

37818265

Analogs

49137079
49398623
57304894
57305125
11694021

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)	-1.08	-0.71	-47.3	4	7	1	95	267.309	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.90	-3.36	-66.76	3	7	0	101	266.301	1	↓ MOL2 SDF SMILES Flexibase

37818290

Analogs

57304894
57305125
14751373
14751375

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	-4.12	-51.84	5	8	1	115	283.308	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.81	-6.77	-69.95	4	8	0	122	282.3	1	↓ MOL2 SDF SMILES Flexibase

37818291

Analogs

57304894
57305125
14751373
14751375

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	-4.11	-48.94	5	8	1	115	283.308	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.81	-6.76	-67.74	4	8	0	122	282.3	1	↓ MOL2 SDF SMILES Flexibase

37818292

Analogs

57304894
57305125
14751373
14751375

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	-4.05	-47.77	5	8	1	115	283.308	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.81	-6.7	-66.89	4	8	0	122	282.3	1	↓ MOL2 SDF SMILES Flexibase

37818293

Analogs

57304894
57305125
14751373
14751375

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	-4.09	-51.7	5	8	1	115	283.308	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.81	-6.74	-71.79	4	8	0	122	282.3	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 578039
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 = 578039 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=578039&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": "578039"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results