ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

64539224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	250	0.21	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.21	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	300	0.21	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	250	0.21	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	300	0.21	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	250	0.21	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)	7.06	18.95	-18.53	0	8	0	82	575.665	10	↓ MOL2 SDF SMILES Flexibase

64539553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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)	4.47	13.78	-15.67	0	8	0	82	457.571	10	↓ MOL2 SDF SMILES Flexibase

64539564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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)	5.61	15.66	-15.07	0	8	0	82	493.604	10	↓ MOL2 SDF SMILES Flexibase

64539574

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	100	0.25	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	770	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	770	0.22	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	100	0.25	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	770	0.22	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	100	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)	5.17	15.25	-17.37	0	10	0	98	530.629	9	↓ MOL2 SDF SMILES Flexibase

64539713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	6100	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	6100	0.21	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)	5.95	16.59	-14.89	0	7	0	73	463.578	10	↓ MOL2 SDF SMILES Flexibase

64539771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	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

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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	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

64539906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	830	0.27	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	0.28	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	660	0.28	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	830	0.27	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	660	0.28	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	830	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)	5.04	14.56	-15.68	0	7	0	73	423.513	10	↓ MOL2 SDF SMILES Flexibase

64539959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	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

64539960

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	120	0.24	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	77	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	77	0.24	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	120	0.24	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	77	0.24	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	120	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)	6.42	15.36	-15.38	0	9	0	95	551.647	10	↓ MOL2 SDF SMILES Flexibase

64540146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	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

64540147

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	48	0.26	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	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	230	0.24	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	30	0.27	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	230	0.24	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	30	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)	5.84	14.03	-14.9	0	9	0	95	529.641	9	↓ MOL2 SDF SMILES Flexibase

64540236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	60	0.22	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	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	100	0.22	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	60	0.22	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	100	0.22	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	60	0.22	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)	6.91	18.82	-18.75	0	9	0	92	605.691	12	↓ MOL2 SDF SMILES Flexibase

64540793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	160	0.27	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	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	300	0.26	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	160	0.27	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	300	0.26	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	160	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)	5.44	14.92	-15.64	0	8	0	82	479.577	11	↓ MOL2 SDF SMILES Flexibase

64540795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	220	0.26	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	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	300	0.25	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	220	0.26	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	300	0.25	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	220	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)	5.95	15.71	-15.5	0	8	0	82	493.604	12	↓ MOL2 SDF SMILES Flexibase

64540924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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)	3.64	10.81	-16.91	1	9	0	103	481.549	11	↓ MOL2 SDF SMILES Flexibase

64540977

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	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

64541009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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)	4.39	12.69	-15.35	0	8	0	82	431.533	11	↓ MOL2 SDF SMILES Flexibase

64541173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	240	0.27	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8750	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	240	0.27	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	8750	0.21	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	240	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)	3.78	11.67	-16.31	0	9	0	92	467.522	10	↓ MOL2 SDF SMILES Flexibase

64541174

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	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

64548329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	620	0.26	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3250	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	620	0.26	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	3250	0.23	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	620	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)	4.17	14.28	-16.35	0	8	0	82	463.534	9	↓ MOL2 SDF SMILES Flexibase

64548330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	2500	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	2500	0.22	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)	4.47	14.38	-16.09	0	8	0	82	477.561	9	↓ MOL2 SDF SMILES Flexibase

64548414

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	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

64548477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	0.26	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	920	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	920	0.23	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	110	0.26	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	920	0.23	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	110	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)	5.20	14.53	-13.9	0	8	0	82	519.52	11	↓ MOL2 SDF SMILES Flexibase

64548478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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)	4.80	12.39	-14.65	0	8	0	82	445.56	10	↓ MOL2 SDF SMILES Flexibase

64548479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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)	3.73	13.15	-15.75	0	8	0	82	443.544	10	↓ MOL2 SDF SMILES Flexibase

64548483

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	56	0.25	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	690	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	690	0.22	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	31	0.26	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	690	0.22	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	31	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)	6.34	14.72	-14.54	0	9	0	95	543.668	9	↓ MOL2 SDF SMILES Flexibase

64548605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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)	3.59	12.06	-16.05	0	8	0	82	423.469	8	↓ MOL2 SDF SMILES Flexibase

64548606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	570	0.25	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1490	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	570	0.25	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	1490	0.23	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	570	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)	5.00	14.26	-17.62	0	8	0	82	483.54	10	↓ MOL2 SDF SMILES Flexibase

64548607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	270	0.26	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	380	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	380	0.26	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	270	0.26	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	380	0.26	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	270	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)	5.02	14.22	-13.9	0	8	0	82	483.54	10	↓ MOL2 SDF SMILES Flexibase

64548748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	520	0.27	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2590	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	520	0.27	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	2590	0.24	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	520	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)	3.81	12.63	-14.88	0	8	0	82	437.496	8	↓ MOL2 SDF SMILES Flexibase

64548773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	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

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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	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

64548830

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	0.25	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

64548944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	240	0.28	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2170	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	240	0.28	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	2170	0.24	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	240	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)	4.38	13.38	-15.69	0	8	0	82	451.523	9	↓ MOL2 SDF SMILES Flexibase

64548945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	290	0.26	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	990	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	990	0.24	Binding ≤ 1μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	290	0.26	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	990	0.24	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	290	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)	5.05	14.21	-15.05	0	8	0	82	483.54	10	↓ MOL2 SDF SMILES Flexibase

64549119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	270	0.26	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2560	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	270	0.26	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	2560	0.22	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	270	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)	4.26	13.21	-15.81	0	9	0	92	495.576	12	↓ MOL2 SDF SMILES Flexibase

64549120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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)	4.31	15.44	-46.57	1	9	1	87	509.627	12	↓ MOL2 SDF SMILES Flexibase

64549121

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	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

64549386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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	1360	0.26	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1490	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	1490	0.25	Binding ≤ 10μM
DGAT1_HUMAN	O75907	Diacylglycerol O-acyltransferase 1, Human	1360	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)	5.17	15.03	-16.48	0	7	0	73	435.524	10	↓ MOL2 SDF SMILES Flexibase

64549387

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	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 = 366095
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 = 366095 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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        "ring.id": "366095"        

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