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

56834511

Analogs

42966330
42966332

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	89	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	198	0.22	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	198	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)	4.88	11.58	-75.58	5	7	1	104	588.675	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.88	10.16	-24.04	4	7	0	100	587.667	13	↓ MOL2 SDF SMILES Flexibase

56834512

Analogs

42963971
42963976

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	73	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	20	0.23	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	20	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)	4.73	11.96	-81.77	5	8	1	121	630.712	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	10.55	-24.52	4	8	0	117	629.704	14	↓ MOL2 SDF SMILES Flexibase

56834513

Analogs

42967193
42967196

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	92	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	29	0.23	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, 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)	4.39	9.84	-79.27	6	8	1	124	632.728	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	8.31	-20.08	5	8	0	120	631.72	14	↓ MOL2 SDF SMILES Flexibase

56834514

Analogs

42967193
42967196

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	92	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	29	0.23	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, 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)	4.39	9.84	-78.12	6	8	1	124	632.728	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	8.34	-19.84	5	8	0	120	631.72	14	↓ MOL2 SDF SMILES Flexibase

56834515

Analogs

42964147

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	266	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	166	0.22	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	166	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)	5.04	11.65	-76.05	5	7	1	104	606.665	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.04	10.23	-24.21	4	7	0	100	605.657	13	↓ MOL2 SDF SMILES Flexibase

56834516

Analogs

42964147

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
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	266	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	166	0.22	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	166	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)	5.04	11.64	-75.52	5	7	1	104	606.665	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.04	10.22	-24.11	4	7	0	100	605.657	13	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 168917
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 = 168917 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=168917&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": "168917"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results