ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66073663

Analogs

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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	13	0.23	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	56	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP_HUMAN	P11597	Cholesteryl Ester Transfer Protein, Human	13	0.23	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	56	0.22	Binding ≤ 1μM
CETP_HUMAN	P11597	Cholesteryl Ester Transfer Protein, Human	13	0.23	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	56	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)	7.99	16.28	-17.44	1	8	0	104	631.752	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.99	16.59	-42.61	2	8	1	106	632.76	9	↓ MOL2 SDF SMILES Flexibase

66136488

Analogs

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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	29	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP_HUMAN	P11597	Cholesteryl Ester Transfer Protein, Human	29	0.23	Binding ≤ 1μM
CETP_HUMAN	P11597	Cholesteryl Ester Transfer Protein, Human	29	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)	7.85	16.52	-40.36	2	8	1	106	614.77	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.85	16.2	-17.72	1	8	0	104	613.762	9	↓ MOL2 SDF SMILES Flexibase

66136489

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	31	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP_HUMAN	P11597	Cholesteryl Ester Transfer Protein, Human	31	0.22	Binding ≤ 1μM
CETP_HUMAN	P11597	Cholesteryl Ester Transfer Protein, Human	31	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)	8.21	17.42	-42.04	2	8	1	106	628.797	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.21	17.08	-17.52	1	8	0	104	627.789	10	↓ MOL2 SDF SMILES Flexibase

66136490

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	19	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CETP_HUMAN	P11597	Cholesteryl Ester Transfer Protein, Human	19	0.24	Binding ≤ 1μM
CETP_HUMAN	P11597	Cholesteryl Ester Transfer Protein, Human	19	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)	8.09	17.18	-43.53	2	7	1	96	598.771	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.09	16.77	-16.01	1	7	0	95	597.763	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 468869
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 = 468869 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=468869&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": "468869"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results