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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

5751264

Analogs

1532563
1704723
1745010

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3-2-E	LXR-alpha (cluster #2 Of 2), Eukaryotic	Eukaryotes	1160	0.29	Binding ≤ 10μM
SRBP2-2-E	Sterol Regulatory Element-binding Protein 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	300	0.31	Binding ≤ 10μM

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)	6.42	9.51	-3.39	2	2	0	40	402.663	5	↓ MOL2 SDF SMILES Flexibase

6036223

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3-2-E	LXR-alpha (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	0.29	Binding ≤ 10μM

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)	4.98	-0.1	-47.59	1	3	-1	60	373.557	4	↓ MOL2 SDF SMILES Flexibase

4654858

Analogs

4831184
4831185
4831186
4831187
2386791

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Vendors

Sigma Aldrich (Building Blocks)
- 733334|ALDRICH

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3-2-E	LXR-alpha (cluster #2 Of 2), Eukaryotic	Eukaryotes	220	0.32	Binding ≤ 10μM

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)	6.21	9.56	-3.16	2	2	0	40	402.663	5	↓ MOL2 SDF SMILES Flexibase

2386791

Analogs

4097085
4097086
4654858
4831184
4831185

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Vendors

American Custom Chemicals Corp.
- BAR0001827

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3-2-E	LXR-alpha (cluster #2 Of 2), Eukaryotic	Eukaryotes	130	0.33	Binding ≤ 10μM

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)	6.21	9.77	-2.95	2	2	0	40	402.663	5	↓ MOL2 SDF SMILES Flexibase

3881332

Analogs

4063413
4063415
4063416
4063417
4897460

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Popular Name: methyl methyl

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3-2-E	LXR-alpha (cluster #2 Of 2), Eukaryotic	Eukaryotes	105	0.35	Binding ≤ 10μM

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)	5.29	1.41	-6.41	1	3	0	46	388.592	5	↓ MOL2 SDF SMILES Flexibase

5758870

Analogs

3814414

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Vendors

American Custom Chemicals Corp.
- CHM0008319
Tetrahedron Building Blocks
- TS81161

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3-2-E	LXR-alpha (cluster #2 Of 2), Eukaryotic	Eukaryotes	470	0.31	Binding ≤ 10μM

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)	6.68	-0.67	-2.28	2	2	0	40	402.663	5	↓ MOL2 SDF SMILES Flexibase

13862270

Analogs

36371711
6655167

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Vendors

American Custom Chemicals Corp.
- SHG0001849

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3-2-E	LXR-alpha (cluster #2 Of 2), Eukaryotic	Eukaryotes	180	0.33	Binding ≤ 10μM

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)	6.02	12.08	-6.52	1	2	0	37	400.647	5	↓ MOL2 SDF SMILES Flexibase

4097086

Analogs

4654858
4831184
4831185
4831186
4831187

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3-2-E	LXR-alpha (cluster #2 Of 2), Eukaryotic	Eukaryotes	250	0.32	Binding ≤ 10μM

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)	6.35	-1.65	-3.71	2	2	0	40	402.663	6	↓ MOL2 SDF SMILES Flexibase

4096816

Analogs

2564677
3814414

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3-2-E	LXR-alpha (cluster #2 Of 2), Eukaryotic	Eukaryotes	325	0.31	Binding ≤ 10μM

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)	6.47	9.95	-3.07	2	2	0	40	402.663	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = NR1H3-2-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'NR1H3-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=NR1H3-2-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "NR1H3-2-E",        
        "target.type": "B10"        

    });
</script>