ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

56834445

Analogs

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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	739	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	5	0.30	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	5	0.30	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)	3.77	9.2	-23.58	3	8	0	104	546.693	9	↓ MOL2 SDF SMILES Flexibase

56834446

Analogs

42988922

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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	79	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	79	0.26	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	2109	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)	2.65	6.45	-24.14	3	8	0	104	552.619	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	7.86	-74.5	4	8	1	108	553.627	10	↓ MOL2 SDF SMILES Flexibase

56834447

Analogs

42988922

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	51	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	20	0.29	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	20	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)	2.30	6.32	-24.64	3	8	0	104	534.629	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	7.71	-70.3	4	8	1	108	535.637	10	↓ MOL2 SDF SMILES Flexibase

56834448

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
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4427	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	32	0.26	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	32	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)	3.29	7.33	-24.03	3	8	0	104	602.626	11	↓ MOL2 SDF SMILES Flexibase

56834449

Analogs

42988922

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	40	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	245	0.26	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	245	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)	2.02	7.53	-72.57	4	8	1	108	517.647	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	6.13	-23.71	3	8	0	104	516.639	10	↓ MOL2 SDF SMILES Flexibase

56834451

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
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.31	Binding ≤ 10μM
BACE2-1-E	Beta Secretase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	370	0.25	Binding ≤ 10μM
CATD-1-E	Cathepsin D (cluster #1 Of 1), Eukaryotic	Eukaryotes	6790	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE2_HUMAN	Q9Y5Z0	Beta Secretase 2, Human	370	0.25	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	14	0.31	Binding ≤ 1μM
BACE2_HUMAN	Q9Y5Z0	Beta Secretase 2, Human	370	0.25	Binding ≤ 10μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	14	0.31	Binding ≤ 10μM
CATD_HUMAN	P07339	Cathepsin D, Human	6790	0.20	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)	2.44	9.17	-58.12	4	8	1	108	511.668	9	↓ MOL2 SDF SMILES Flexibase

56834453

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
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	26	0.29	Binding ≤ 10μM
BACE2-1-E	Beta Secretase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1490	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	11	0.31	Binding ≤ 1μM
BACE2_HUMAN	Q9Y5Z0	Beta Secretase 2, Human	1490	0.23	Binding ≤ 10μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	11	0.31	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)	1.89	6.48	-23.65	3	8	0	104	508.644	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	7.9	-69.42	4	8	1	108	509.652	9	↓ MOL2 SDF SMILES Flexibase

56834455

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
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	64	0.27	Binding ≤ 10μM
BACE2-1-E	Beta Secretase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	420	0.24	Binding ≤ 10μM
CATD-1-E	Cathepsin D (cluster #1 Of 1), Eukaryotic	Eukaryotes	1190	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE2_HUMAN	Q9Y5Z0	Beta Secretase 2, Human	420	0.24	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	10	0.30	Binding ≤ 1μM
BACE2_HUMAN	Q9Y5Z0	Beta Secretase 2, Human	420	0.24	Binding ≤ 10μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	10	0.30	Binding ≤ 10μM
CATD_HUMAN	P07339	Cathepsin D, Human	1190	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)	3.29	8.71	-65.1	4	8	1	108	527.711	10	↓ MOL2 SDF SMILES Flexibase

56834456

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
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.31	Binding ≤ 10μM
BACE2-1-E	Beta Secretase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	75	0.26	Binding ≤ 10μM
CATD-1-E	Cathepsin D (cluster #1 Of 1), Eukaryotic	Eukaryotes	570	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE2_HUMAN	Q9Y5Z0	Beta Secretase 2, Human	75	0.26	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	3	0.31	Binding ≤ 1μM
CATD_HUMAN	P07339	Cathepsin D, Human	570	0.22	Binding ≤ 1μM
BACE2_HUMAN	Q9Y5Z0	Beta Secretase 2, Human	75	0.26	Binding ≤ 10μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	3	0.31	Binding ≤ 10μM
CATD_HUMAN	P07339	Cathepsin D, Human	570	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)	2.92	8.54	-76.66	4	8	1	108	567.654	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	7.14	-24.24	3	8	0	104	566.646	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 168872
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 = 168872 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=168872&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": "168872"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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