ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64539771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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	630	0.23	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1050	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	630	0.23	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	1050	0.22	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	630	0.23	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)	4.34	13.41	-18.98	2	9	0	108	514.582	9	↓ MOL2 SDF SMILES Flexibase

64539788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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	290	0.24	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	310	0.24	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	310	0.24	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	290	0.24	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	310	0.24	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	290	0.24	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)	5.91	16.07	-17.16	0	8	0	82	534.012	9	↓ MOL2 SDF SMILES Flexibase

64539959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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	68	0.26	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	220	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	220	0.25	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	68	0.26	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	220	0.25	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	68	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)	5.94	16.07	-16.09	0	8	0	82	534.012	9	↓ MOL2 SDF SMILES Flexibase

64540146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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	570	0.23	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1290	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	570	0.23	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	1290	0.22	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	570	0.23	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)	4.78	12.69	-18.61	1	9	0	103	515.566	9	↓ MOL2 SDF SMILES Flexibase

64548773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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	52	0.26	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	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	600	0.22	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	52	0.26	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	600	0.22	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	52	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)	5.32	14.84	-18.13	0	9	0	92	529.593	10	↓ MOL2 SDF SMILES Flexibase

64548829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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	470	0.23	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	470	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	470	0.23	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	470	0.23	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	470	0.23	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	470	0.23	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	14.87	-19.44	0	9	0	92	529.593	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366530
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 = 366530 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366530&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": "366530"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results