ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP-1-E	Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic	Eukaryotes	39	0.25	Binding ≤ 10μM
CETP-1-E	Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic	Eukaryotes	45	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)	8.29	11.93	-7.81	1	4	0	42	597.449	10	↓ MOL2 SDF SMILES Flexibase

42889448

Analogs

42877490

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Vendors

Chembo Pharma
- KB-63845

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP-1-E	Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic	Eukaryotes	45	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)	8.29	12.34	-8.66	1	4	0	42	597.449	10	↓ MOL2 SDF SMILES Flexibase

8214714

Analogs

34041506

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Popular Name: Torcetrapib Torcetrapib

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP-1-E	Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.29	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)	7.26	9.64	-15.29	0	6	0	59	600.478	10	↓ MOL2 SDF SMILES Flexibase

4699664

Analogs

1208717

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP-1-E	Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic	Eukaryotes	4570	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)	5.22	7.56	-18.13	1	6	0	74	408.841	6	↓ MOL2 SDF SMILES Flexibase

1208717

Analogs

4699664

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Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP-1-E	Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic	Eukaryotes	4230	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)	5.16	-1.49	-15.82	1	5	0	64	378.815	5	↓ MOL2 SDF SMILES Flexibase

6227152

Analogs

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP-1-E	Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic	Eukaryotes	2150	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)	5.79	-1.59	-18.12	1	5	0	64	413.26	5	↓ MOL2 SDF SMILES Flexibase

1166726

Analogs

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP-1-E	Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic	Eukaryotes	6810	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)	5.84	-1.64	-15.81	1	5	0	64	413.26	5	↓ MOL2 SDF SMILES Flexibase

1207720

Analogs

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP-1-E	Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic	Eukaryotes	4396	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)	5.07	9.43	-27.46	1	8	0	110	423.812	6	↓ MOL2 SDF SMILES Flexibase

1671919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014383 DNC014383

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP-1-E	Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic	Eukaryotes	6500	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)	6.11	1.85	-9.57	1	3	0	32	358.485	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CETP-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CETP-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CETP-1-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "CETP-1-E",        
        "target.type": "B10"        

    });
</script>