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

14978643

Analogs

33753670
12404516

Draw Identity 99% 90% 80% 70%

Popular Name: LS-191114 LS-191114

Find On: PubMed — Wikipedia — Google

Vendors

Toronto Research Chemicals
- H954500

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR3-1-E	Estrogen-related Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.37	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	4	0.39	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)	5.58	13.62	-38.55	2	3	1	34	422.976	9	↓ MOL2 SDF SMILES Flexibase

356680

Analogs

32303365

Draw Identity 99% 90% 80% 70%

Popular Name: DY131 DY131

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Vendors

And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR3-1-E	Estrogen-related Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	660	0.38	Binding ≤ 10μM
ERR3-2-E	Estrogen-related Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	130	0.42	Functional ≤ 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)	3.47	6.39	-14.87	2	5	0	65	311.385	6	↓ MOL2 SDF SMILES Flexibase

175335

Analogs

431572
32910316

Draw Identity 99% 90% 80% 70%

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Popular Name:

Find On: PubMed — Wikipedia — Google

Vendors

And 18 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR3-1-E	Estrogen-related Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.38	Binding ≤ 10μM
ERR3-2-E	Estrogen-related Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	1300	0.39	Functional ≤ 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)	4.13	-0.91	-14.05	2	4	0	61	282.343	4	↓ MOL2 SDF SMILES Flexibase

902197

Analogs

1530090
1530689
1530690
8602413
44699472

Draw Identity 99% 90% 80% 70%

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Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR3-1-E	Estrogen-related Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.38	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	6	0.40	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	32	0.36	Binding ≤ 10μM
PLD1-1-E	Phospholipase D1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.26	Binding ≤ 10μM
PLD2-1-E	Phospholipase D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	0.36	Binding ≤ 10μM
ERR3-1-E	Estrogen-related Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.37	Functional ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.39	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.39	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8000	0.25	Functional ≤ 10μM
Z80296-1-O	MVLN (cluster #1 Of 1), Other	Other	3	0.41	Functional ≤ 10μM
Z80561-1-O	U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other	Other	2	0.42	Functional ≤ 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)	5.59	12.96	-37.36	2	3	1	34	388.531	8	↓ MOL2 SDF SMILES Flexibase

1290

Analogs

56544

Draw Identity 99% 90% 80% 70%

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Vendors

And 57 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.56	Binding ≤ 10μM
ERR3-1-E	Estrogen-related Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	630	0.43	Functional ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
ADO-2-E	Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic	Eukaryotes	460	0.44	ADME/T ≤ 10μM
Z80005-2-O	3T3 (Fibroblast Cells) (cluster #2 Of 2), Other	Other	2500	0.39	Functional ≤ 10μM
Z80030-2-O	ANN-1 (cluster #2 Of 2), Other	Other	3000	0.39	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5000	0.37	Functional ≤ 10μM
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 3), Other	Other	2800	0.39	ADME/T ≤ 10μM
Z80092-2-O	CHO-K1 (Ovarian Cells) (cluster #2 Of 3), Other	Other	8500	0.35	ADME/T ≤ 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	6.1	-5.38	2	2	0	40	268.356	4	↓ MOL2 SDF SMILES Flexibase

46152

Analogs

3213488
32197830
33769124
33769125

Draw Identity 99% 90% 80% 70%

Popular Name:

Find On: PubMed — Wikipedia — Google

Vendors

And 15 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR3-2-E	Estrogen-related Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	1600	0.37	Functional ≤ 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)	3.95	9.17	-15.92	1	4	0	45	295.386	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = ERR3_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ERR3\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=ERR3_HUMAN&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', {
        "annotation.name": "ERR3_HUMAN"        

    });
</script>