ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36331127

Analogs

43285404
43285408
43285417
43285420
44201812

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	38	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	38	0.24	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	38	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)	5.00	13.16	-16.71	1	10	0	134	597.705	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	13.63	-50.66	2	10	1	136	598.713	10	↓ MOL2 SDF SMILES Flexibase

36331129

Analogs

43285404
43285408
43285417
43285420
44201812

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	38	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	38	0.24	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	38	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)	5.00	12.93	-16.14	1	10	0	134	597.705	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	13.4	-48.3	2	10	1	136	598.713	10	↓ MOL2 SDF SMILES Flexibase

36331131

Analogs

43285404
43285408
43285417
43285420

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	67	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	67	0.24	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	67	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)	4.44	12.39	-16.74	1	10	0	134	583.678	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	12.85	-50.63	2	10	1	136	584.686	9	↓ MOL2 SDF SMILES Flexibase

36331133

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	67	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	67	0.24	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	67	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)	4.44	12.15	-16.16	1	10	0	134	583.678	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	12.62	-48.3	2	10	1	136	584.686	9	↓ MOL2 SDF SMILES Flexibase

36331135

Analogs

3945398

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	140	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	140	0.23	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	140	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)	4.44	12.23	-16.11	1	10	0	134	583.678	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	12.7	-49.27	2	10	1	136	584.686	9	↓ MOL2 SDF SMILES Flexibase

36331137

Analogs

3945398

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	140	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	140	0.23	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	140	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)	4.44	12.82	-15.91	1	10	0	134	583.678	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	13.29	-51.07	2	10	1	136	584.686	9	↓ MOL2 SDF SMILES Flexibase

36331139

Analogs

3945398

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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)	4.44	12.48	-15.29	1	10	0	134	583.678	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	12.91	-51.6	2	10	1	136	584.686	9	↓ MOL2 SDF SMILES Flexibase

36331141

Analogs

3945398

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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)	4.44	12.92	-20.92	1	10	0	134	583.678	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	13.39	-53.56	2	10	1	136	584.686	9	↓ MOL2 SDF SMILES Flexibase

36331167

Analogs

44247012
44247014
44247016
44247018

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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)	3.74	11.85	-61.96	4	12	1	179	641.738	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	11.51	-20.14	3	12	0	178	640.73	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	12.32	-100.3	5	12	2	180	642.746	11	↓ MOL2 SDF SMILES Flexibase

36331169

Analogs

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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)	3.74	11.85	-62.19	4	12	1	179	641.738	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	11.54	-19	3	12	0	178	640.73	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	12.32	-100.02	5	12	2	180	642.746	11	↓ MOL2 SDF SMILES Flexibase

36331171

Analogs

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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)	3.74	11.84	-60.3	4	12	1	179	641.738	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	11.49	-20.4	3	12	0	178	640.73	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	12.48	-100.69	5	12	2	180	642.746	11	↓ MOL2 SDF SMILES Flexibase

36331173

Analogs

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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)	3.74	12.19	-62.05	4	12	1	179	641.738	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	11.89	-19.49	3	12	0	178	640.73	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	12.65	-102.26	5	12	2	180	642.746	11	↓ MOL2 SDF SMILES Flexibase

36331175

Analogs

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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)	4.68	12.48	-14.39	1	10	0	134	597.705	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	12.95	-47.83	2	10	1	136	598.713	9	↓ MOL2 SDF SMILES Flexibase

36331177

Analogs

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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)	4.68	13.26	-21.76	1	10	0	134	597.705	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	13.7	-54.84	2	10	1	136	598.713	9	↓ MOL2 SDF SMILES Flexibase

36331179

Analogs

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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)	5.15	14.45	-17.73	1	10	0	134	631.722	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.15	14.84	-51.84	2	10	1	136	632.73	9	↓ MOL2 SDF SMILES Flexibase

36331181

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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)	5.15	14.79	-21.82	1	10	0	134	631.722	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.15	15.26	-56.34	2	10	1	136	632.73	9	↓ MOL2 SDF SMILES Flexibase

36331183

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	19	0.25	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	19	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)	2.93	8.77	-24.81	1	12	0	169	619.689	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.24	-57.87	2	12	1	170	620.697	8	↓ MOL2 SDF SMILES Flexibase

36331185

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	19	0.25	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	19	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)	2.93	9.1	-25.3	1	12	0	169	619.689	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.56	-60.35	2	12	1	170	620.697	8	↓ MOL2 SDF SMILES Flexibase

36331187

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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)	2.93	8.75	-26.02	1	12	0	169	619.689	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.22	-56.51	2	12	1	170	620.697	8	↓ MOL2 SDF SMILES Flexibase

36331189

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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)	2.93	9.22	-32.27	1	12	0	169	619.689	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.69	-65.58	2	12	1	170	620.697	8	↓ MOL2 SDF SMILES Flexibase

36331191

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	200	0.22	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	200	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)	5.00	13.01	-16.09	1	10	0	134	597.705	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	13.48	-49.2	2	10	1	136	598.713	10	↓ MOL2 SDF SMILES Flexibase

36331193

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	200	0.22	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	200	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)	5.00	13.61	-15.8	1	10	0	134	597.705	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	14.06	-50.96	2	10	1	136	598.713	10	↓ MOL2 SDF SMILES Flexibase

36331195

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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)	5.00	13.24	-15.21	1	10	0	134	597.705	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	13.72	-51.54	2	10	1	136	598.713	10	↓ MOL2 SDF SMILES Flexibase

36331197

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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)	5.00	13.71	-20.77	1	10	0	134	597.705	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	14.17	-53.5	2	10	1	136	598.713	10	↓ MOL2 SDF SMILES Flexibase

36331208

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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)	4.44	12.47	-15.44	1	10	0	134	583.678	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	12.89	-48.03	2	10	1	136	584.686	9	↓ MOL2 SDF SMILES Flexibase

36331210

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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)	4.44	12.82	-21.75	1	10	0	134	583.678	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	13.29	-55.12	2	10	1	136	584.686	9	↓ MOL2 SDF SMILES Flexibase

36331212

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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)	2.93	8.82	-25.07	1	12	0	169	619.689	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.29	-61.37	2	12	1	170	620.697	8	↓ MOL2 SDF SMILES Flexibase

36331214

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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)	2.93	8.99	-27.75	1	12	0	169	619.689	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.45	-65.49	2	12	1	170	620.697	8	↓ MOL2 SDF SMILES Flexibase

36331225

Analogs

44201812
44201814

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	130	0.22	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	130	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)	4.68	13.07	-16.56	1	10	0	134	597.705	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	13.54	-50.76	2	10	1	136	598.713	9	↓ MOL2 SDF SMILES Flexibase

36331227

Analogs

44201812
44201814

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	130	0.22	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	130	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)	4.68	12.85	-16.12	1	10	0	134	597.705	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	13.32	-48.29	2	10	1	136	598.713	9	↓ MOL2 SDF SMILES Flexibase

36331230

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	13	0.24	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	13	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)	3.74	12.11	-62.5	4	12	1	179	641.738	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	11.79	-20.95	3	12	0	178	640.73	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	12.58	-109.13	5	12	2	180	642.746	11	↓ MOL2 SDF SMILES Flexibase

36331232

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	13	0.24	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	13	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)	3.74	12.14	-62.2	4	12	1	179	641.738	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	11.83	-19.76	3	12	0	178	640.73	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	12.6	-112.2	5	12	2	180	642.746	11	↓ MOL2 SDF SMILES Flexibase

36331234

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	13	0.24	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	13	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)	3.74	11.82	-62.22	4	12	1	179	641.738	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	11.49	-19.57	3	12	0	178	640.73	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	12.28	-106.56	5	12	2	180	642.746	11	↓ MOL2 SDF SMILES Flexibase

36331236

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	13	0.24	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	13	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)	3.74	11.82	-60.64	4	12	1	179	641.738	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	11.52	-18.57	3	12	0	178	640.73	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	12.28	-108.54	5	12	2	180	642.746	11	↓ MOL2 SDF SMILES Flexibase

36331238

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	130	0.22	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	130	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)	4.68	12.94	-15.96	1	10	0	134	597.705	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	13.41	-49.22	2	10	1	136	598.713	9	↓ MOL2 SDF SMILES Flexibase

36331240

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	130	0.22	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	130	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)	4.68	13.22	-15.58	1	10	0	134	597.705	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	13.66	-50.81	2	10	1	136	598.713	9	↓ MOL2 SDF SMILES Flexibase

36331242

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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)	4.68	12.78	-15.02	1	10	0	134	597.705	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	13	-51.84	2	10	1	136	598.713	9	↓ MOL2 SDF SMILES Flexibase

36331244

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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)	4.68	13.32	-20.46	1	10	0	134	597.705	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	13.78	-53.31	2	10	1	136	598.713	9	↓ MOL2 SDF SMILES Flexibase

36331246

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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)	5.00	13.25	-15.35	1	10	0	134	597.705	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	13.72	-47.94	2	10	1	136	598.713	10	↓ MOL2 SDF SMILES Flexibase

36331248

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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)	5.00	13.61	-21.64	1	10	0	134	597.705	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	14.08	-55.08	2	10	1	136	598.713	10	↓ MOL2 SDF SMILES Flexibase

36331253

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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)	4.49	15.88	-24.52	0	12	0	158	625.671	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.49	16.34	-58.16	1	12	1	159	626.679	10	↓ MOL2 SDF SMILES Flexibase

36331255

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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)	4.49	16.04	-31.79	0	12	0	158	625.671	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.49	16.5	-61.86	1	12	1	159	626.679	10	↓ MOL2 SDF SMILES Flexibase

36331257

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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)	5.84	16.89	-23.06	0	11	0	140	639.742	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.84	17.35	-54.07	1	11	1	142	640.75	12	↓ MOL2 SDF SMILES Flexibase

36331260

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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)	5.84	16.43	-21.83	0	11	0	140	639.742	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.84	16.89	-52.96	1	11	1	142	640.75	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 89024
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 = 89024 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=89024&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": "89024"        

    });
</script>

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