ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

56834268

Analogs

40861761

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2-1-E	LXR-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	56	0.34	Binding ≤ 10μM
NR1H3-1-E	LXR-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	62	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3_HUMAN	Q13133	LXR-alpha, Human	62	0.34	Binding ≤ 1μM
NR1H2_HUMAN	P55055	LXR-beta, Human	160	0.32	Binding ≤ 1μM
NR1H3_HUMAN	Q13133	LXR-alpha, Human	1070	0.28	Binding ≤ 10μM
NR1H2_HUMAN	P55055	LXR-beta, Human	160	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)	4.30	8.29	-13.16	1	6	0	85	451.903	6	↓ MOL2 SDF SMILES Flexibase

56834269

Analogs

40848094

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2-1-E	LXR-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	360	0.31	Binding ≤ 10μM
NR1H3-1-E	LXR-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	49	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3_HUMAN	Q13133	LXR-alpha, Human	49	0.35	Binding ≤ 1μM
NR1H2_HUMAN	P55055	LXR-beta, Human	26	0.37	Binding ≤ 1μM
NR1H3_HUMAN	Q13133	LXR-alpha, Human	1350	0.28	Binding ≤ 10μM
NR1H2_HUMAN	P55055	LXR-beta, Human	26	0.37	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)	4.41	9.05	-13.56	1	5	0	76	439.867	5	↓ MOL2 SDF SMILES Flexibase

56834270

Analogs

40848226

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2-1-E	LXR-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	30	0.36	Binding ≤ 10μM
NR1H3-1-E	LXR-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	850	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3_HUMAN	Q13133	LXR-alpha, Human	100	0.34	Binding ≤ 1μM
NR1H2_HUMAN	P55055	LXR-beta, Human	150	0.33	Binding ≤ 1μM
NR1H3_HUMAN	Q13133	LXR-alpha, Human	100	0.34	Binding ≤ 10μM
NR1H2_HUMAN	P55055	LXR-beta, Human	150	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)	5.05	9.61	-12.88	1	5	0	76	500.773	5	↓ MOL2 SDF SMILES Flexibase

56834274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2-1-E	LXR-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	50	0.37	Binding ≤ 10μM
NR1H3-1-E	LXR-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3_HUMAN	Q13133	LXR-alpha, Human	480	0.32	Binding ≤ 1μM
NR1H2_HUMAN	P55055	LXR-beta, Human	43	0.37	Binding ≤ 1μM
NR1H3_HUMAN	Q13133	LXR-alpha, Human	480	0.32	Binding ≤ 10μM
NR1H2_HUMAN	P55055	LXR-beta, Human	43	0.37	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)	4.27	8.99	-12.77	1	5	0	76	421.877	5	↓ MOL2 SDF SMILES Flexibase

56834275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2-1-E	LXR-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	700	0.30	Binding ≤ 10μM
NR1H3-1-E	LXR-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	840	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H3_HUMAN	Q13133	LXR-alpha, Human	840	0.29	Binding ≤ 1μM
NR1H2_HUMAN	P55055	LXR-beta, Human	190	0.32	Binding ≤ 1μM
NR1H3_HUMAN	Q13133	LXR-alpha, Human	1210	0.29	Binding ≤ 10μM
NR1H2_HUMAN	P55055	LXR-beta, Human	190	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)	4.92	9.51	-12.97	1	5	0	76	456.322	5	↓ MOL2 SDF SMILES Flexibase

56834278

Analogs

40848547

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2-1-E	LXR-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	170	0.33	Binding ≤ 10μM
NR1H3-1-E	LXR-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	1790	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2_HUMAN	P55055	LXR-beta, Human	110	0.34	Binding ≤ 1μM
NR1H3_HUMAN	Q13133	LXR-alpha, Human	1090	0.29	Binding ≤ 10μM
NR1H2_HUMAN	P55055	LXR-beta, Human	110	0.34	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)	3.32	7.99	-12.43	1	5	0	70	434.92	4	↓ MOL2 SDF SMILES Flexibase

56834279

Analogs

40863098

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2-1-E	LXR-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	350	0.32	Binding ≤ 10μM
NR1H3-1-E	LXR-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	1600	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2_HUMAN	P55055	LXR-beta, Human	250	0.33	Binding ≤ 1μM
NR1H3_HUMAN	Q13133	LXR-alpha, Human	1100	0.30	Binding ≤ 10μM
NR1H2_HUMAN	P55055	LXR-beta, Human	250	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)	4.36	9.76	-11.93	1	5	0	76	417.914	5	↓ MOL2 SDF SMILES Flexibase

56834280

Analogs

40848333

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2-1-E	LXR-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	400	0.32	Binding ≤ 10μM
NR1H3-1-E	LXR-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2_HUMAN	P55055	LXR-beta, Human	400	0.32	Binding ≤ 1μM
NR1H3_HUMAN	Q13133	LXR-alpha, Human	1550	0.29	Binding ≤ 10μM
NR1H2_HUMAN	P55055	LXR-beta, Human	3870	0.27	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)	3.51	6.61	-15.03	2	5	0	79	420.893	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	5.72	-43.49	1	5	-1	85	419.885	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 168802
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 = 168802 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=168802&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": "168802"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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