ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13677960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BPR-1H-036 BPR-1H-036

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPARA-1-E	Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	496	0.26	Binding ≤ 10μM
PPARD-2-E	Peroxisome Proliferator-activated Receptor Delta (cluster #2 Of 2), Eukaryotic	Eukaryotes	96	0.29	Binding ≤ 10μM
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	152	0.28	Binding ≤ 10μM
PPARA-1-E	Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.32	Functional ≤ 10μM
PPARD-1-E	Peroxisome Proliferator-activated Receptor Delta (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.33	Functional ≤ 10μM
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	0.27	Functional ≤ 10μM
Z80169-1-O	Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other	Other	230	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPARA_HUMAN	Q07869	Peroxisome Proliferator-activated Receptor Alpha, Human	496	0.26	Binding ≤ 1μM
PPARD_HUMAN	Q03181	Peroxisome Proliferator-activated Receptor Delta, Human	96	0.29	Binding ≤ 1μM
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	152	0.28	Binding ≤ 1μM
PPARA_HUMAN	Q07869	Peroxisome Proliferator-activated Receptor Alpha, Human	496	0.26	Binding ≤ 10μM
PPARD_HUMAN	Q03181	Peroxisome Proliferator-activated Receptor Delta, Human	96	0.29	Binding ≤ 10μM
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	152	0.28	Binding ≤ 10μM
Z80169	Z80169	Huh-7 (Hepatocellular Carcinoma)	10	0.33	Functional ≤ 10μM
PPARA_HUMAN	Q07869	Peroxisome Proliferator-activated Receptor Alpha, Human	14	0.32	Functional ≤ 10μM
PPARD_HUMAN	Q03181	Peroxisome Proliferator-activated Receptor Delta, Human	10	0.33	Functional ≤ 10μM
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	230	0.27	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	12.76	-50.74	0	7	-1	90	475.443	11	↓ MOL2 SDF SMILES Flexibase

13677986

Analogs

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
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	584	0.25	Binding ≤ 10μM
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	1200	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	584	0.25	Binding ≤ 1μM
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	584	0.25	Binding ≤ 10μM
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	1200	0.24	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)	5.86	13.26	-48.56	0	7	-1	90	489.47	12	↓ MOL2 SDF SMILES Flexibase

13677992

Analogs

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
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	1709	0.22	Binding ≤ 10μM
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	5900	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	1709	0.22	Binding ≤ 10μM
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	5900	0.20	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)	6.46	13.8	-48.58	0	7	-1	90	503.497	12	↓ MOL2 SDF SMILES Flexibase

13677994

Analogs

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
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	1709	0.22	Binding ≤ 10μM
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	5900	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	1709	0.22	Binding ≤ 10μM
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	5900	0.20	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)	6.46	13.8	-48.66	0	7	-1	90	503.497	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223869
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 = 223869 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
        "ring.id": "223869"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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