ZINC 12

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ZINC Item

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36331119

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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	120	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	120	0.23	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	120	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)	4.90	12.14	-12.62	1	9	0	117	587.669	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.90	12.61	-48.46	2	9	1	119	588.677	4	↓ MOL2 SDF SMILES Flexibase

36331121

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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	120	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	120	0.23	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	120	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)	4.90	12.14	-12.8	1	9	0	117	587.669	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.90	12.61	-48.79	2	9	1	119	588.677	4	↓ MOL2 SDF SMILES Flexibase

36331123

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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)	4.90	12.57	-12.85	1	9	0	117	587.669	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.90	13.04	-48.85	2	9	1	119	588.677	4	↓ MOL2 SDF SMILES Flexibase

36331125

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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)	4.90	12.49	-13.56	1	9	0	117	587.669	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.90	12.96	-49.64	2	9	1	119	588.677	4	↓ MOL2 SDF SMILES Flexibase

36331143

Analogs

43300156
43300158
43300160
43300161

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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)	4.28	9.76	-55.58	4	10	1	145	597.729	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	9.42	-10.72	3	10	0	143	596.721	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.22	-103.41	5	10	2	146	598.737	7	↓ MOL2 SDF SMILES Flexibase

36331145

Analogs

43300156
43300158
43300160
43300161

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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)	4.28	9.76	-55.66	4	10	1	145	597.729	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	9.46	-9.69	3	10	0	143	596.721	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.22	-106.72	5	10	2	146	598.737	7	↓ MOL2 SDF SMILES Flexibase

36331147

Analogs

43300156
43300158
43300160
43300161

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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)	4.28	9.78	-56.83	4	10	1	145	597.729	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	9.43	-11.21	3	10	0	143	596.721	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.23	-105.01	5	10	2	146	598.737	7	↓ MOL2 SDF SMILES Flexibase

36331149

Analogs

43300156
43300158
43300160
43300161

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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)	4.28	9.78	-56.47	4	10	1	145	597.729	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	9.47	-10.23	3	10	0	143	596.721	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.23	-107.85	5	10	2	146	598.737	7	↓ MOL2 SDF SMILES Flexibase

36331159

Analogs

43300156
43300158
43300160
43300161

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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)	4.22	9.71	-55.55	4	10	1	145	597.729	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	9.41	-9.89	3	10	0	143	596.721	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	10.18	-103.56	5	10	2	146	598.737	6	↓ MOL2 SDF SMILES Flexibase

36331161

Analogs

43300156
43300158
43300160
43300161

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.22	9.71	-55.66	4	10	1	145	597.729	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	9.38	-11	3	10	0	143	596.721	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	10.18	-106.93	5	10	2	146	598.737	6	↓ MOL2 SDF SMILES Flexibase

36331163

Analogs

43300156
43300158
43300160
43300161

Draw Identity 99% 90% 80% 70%

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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)	4.22	9.7	-57.03	4	10	1	145	597.729	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	9.38	-10.53	3	10	0	143	596.721	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	10.15	-105.22	5	10	2	146	598.737	6	↓ MOL2 SDF SMILES Flexibase

36331165

Analogs

43300156
43300158
43300160
43300161

Draw Identity 99% 90% 80% 70%

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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)	4.22	9.7	-56.85	4	10	1	145	597.729	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	9.35	-11.61	3	10	0	143	596.721	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	10.16	-108.06	5	10	2	146	598.737	6	↓ MOL2 SDF SMILES Flexibase

36331216

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)	3.77	8.94	-55.67	4	10	1	145	583.702	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	8.64	-9.97	3	10	0	143	582.694	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.41	-103.61	5	10	2	146	584.71	6	↓ MOL2 SDF SMILES Flexibase

36331218

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)	3.77	8.94	-55.72	4	10	1	145	583.702	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	8.61	-10.94	3	10	0	143	582.694	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.41	-106.82	5	10	2	146	584.71	6	↓ MOL2 SDF SMILES Flexibase

36331220

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)	3.77	8.97	-56.91	4	10	1	145	583.702	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	8.66	-10.41	3	10	0	143	582.694	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.43	-105.08	5	10	2	146	584.71	6	↓ MOL2 SDF SMILES Flexibase

36331222

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)	3.77	8.97	-56.72	4	10	1	145	583.702	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	8.63	-11.48	3	10	0	143	582.694	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.43	-107.94	5	10	2	146	584.71	6	↓ MOL2 SDF SMILES Flexibase

36331250

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	1200	0.21	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	1200	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)	4.13	10	-11.7	1	9	0	117	539.625	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	10.46	-47.66	2	9	1	119	540.633	3	↓ MOL2 SDF SMILES Flexibase

36331251

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	1200	0.21	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	1200	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)	4.13	9.97	-12.29	1	9	0	117	539.625	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	10.44	-48.44	2	9	1	119	540.633	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 89012
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 = 89012 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=89012&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": "89012"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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