ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64548415

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	104	0.30	Binding ≤ 10μM
CATD-1-E	Cathepsin D (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	104	0.30	Binding ≤ 1μM
CATD_HUMAN	P07339	Cathepsin D, Human	32	0.32	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	104	0.30	Binding ≤ 10μM
CATD_HUMAN	P07339	Cathepsin D, Human	32	0.32	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)	5.75	10.54	-38.39	4	4	1	66	479.657	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.75	9.29	-8.75	3	4	0	61	478.649	9	↓ MOL2 SDF SMILES Flexibase

64548416

Analogs

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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	131	0.28	Binding ≤ 10μM
CATD-1-E	Cathepsin D (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	131	0.28	Binding ≤ 1μM
CATD_HUMAN	P07339	Cathepsin D, Human	9	0.33	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	131	0.28	Binding ≤ 10μM
CATD_HUMAN	P07339	Cathepsin D, Human	9	0.33	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)	5.92	11.21	-38.67	4	4	1	66	493.684	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.92	10.51	-7.7	3	4	0	61	492.676	10	↓ MOL2 SDF SMILES Flexibase

64548780

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATD-1-E	Cathepsin D (cluster #1 Of 1), Eukaryotic	Eukaryotes	4420	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATD_HUMAN	P07339	Cathepsin D, Human	4420	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)	4.12	8.14	-37.9	4	4	1	66	423.549	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	7.07	-9.02	3	4	0	61	422.541	8	↓ MOL2 SDF SMILES Flexibase

64548976

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	4010	0.24	Binding ≤ 10μM
CATD-1-E	Cathepsin D (cluster #1 Of 1), Eukaryotic	Eukaryotes	411	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATD_HUMAN	P07339	Cathepsin D, Human	411	0.28	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	4010	0.24	Binding ≤ 10μM
CATD_HUMAN	P07339	Cathepsin D, Human	411	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)	5.39	10.42	-37.72	4	4	1	66	465.63	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.39	9.29	-7.68	3	4	0	61	464.622	9	↓ MOL2 SDF SMILES Flexibase

64549094

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	352	0.28	Binding ≤ 10μM
CATD-1-E	Cathepsin D (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	352	0.28	Binding ≤ 1μM
CATD_HUMAN	P07339	Cathepsin D, Human	40	0.32	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	352	0.28	Binding ≤ 10μM
CATD_HUMAN	P07339	Cathepsin D, Human	40	0.32	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)	5.08	10.18	-38	4	4	1	66	465.63	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	9.38	-7.58	3	4	0	61	464.622	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 369191
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 = 369191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=369191&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": "369191"        

    });
</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

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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