ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64540977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1-1-E	Diacylglycerol O-acyltransferase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	57	0.27	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	1000	0.23	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	51	0.28	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	1000	0.23	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	51	0.28	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)	5.49	12.81	-14.89	0	9	0	95	503.603	9	↓ MOL2 SDF SMILES Flexibase

64541174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1-1-E	Diacylglycerol O-acyltransferase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	65	0.27	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	260	0.25	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	65	0.27	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	260	0.25	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	65	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)	5.51	13.12	-14.6	0	9	0	95	503.603	10	↓ MOL2 SDF SMILES Flexibase

64548414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1-1-E	Diacylglycerol O-acyltransferase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.27	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	83	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	83	0.26	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	19	0.28	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	83	0.26	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	19	0.28	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)	6.16	13.37	-15.03	0	9	0	95	517.63	9	↓ MOL2 SDF SMILES Flexibase

64548448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1-1-E	Diacylglycerol O-acyltransferase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.27	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	1000	0.23	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	110	0.27	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	1000	0.23	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	110	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)	5.01	12.36	-14.94	0	9	0	95	489.576	9	↓ MOL2 SDF SMILES Flexibase

64548830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1-1-E	Diacylglycerol O-acyltransferase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.25	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	1000	0.22	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	110	0.25	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	1000	0.22	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	110	0.25	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)	6.58	14.69	-14.54	0	9	0	95	531.657	12	↓ MOL2 SDF SMILES Flexibase

64549121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1-1-E	Diacylglycerol O-acyltransferase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	73	0.26	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	1000	0.22	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	69	0.26	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	1000	0.22	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	69	0.26	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)	6.07	13.9	-14.62	0	9	0	95	517.63	11	↓ MOL2 SDF SMILES Flexibase

64549387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1-1-E	Diacylglycerol O-acyltransferase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	140	0.26	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	190	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	190	0.25	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	140	0.26	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	190	0.25	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	140	0.26	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)	4.77	14.1	-16.3	0	10	0	98	504.591	9	↓ MOL2 SDF SMILES Flexibase

64549388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1-1-E	Diacylglycerol O-acyltransferase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	260	0.25	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1050	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	180	0.26	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	1050	0.23	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	180	0.26	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)	2.49	4.87	-16.89	2	11	0	135	507.547	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 367120
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 = 367120 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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": "367120"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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