ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36159098

Analogs

36159104
36159109
36159114
36159145
36159149

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	300	0.27	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	300	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)	2.43	1.03	-46.91	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	0.56	-13.43	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159104

Analogs

36159109
36159114
36159145
36159149
36159153

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	300	0.27	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	300	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)	2.43	-0.04	-46.48	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-0.57	-14.09	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159109

Analogs

36159114
36159145
36159149
36159153
36159157

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
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	300	0.27	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	300	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)	2.43	-0.72	-48.12	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-1.22	-12.55	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159114

Analogs

36159145
36159149
36159153
36159157
36159165

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
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	300	0.27	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	300	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)	2.43	-0.84	-50.87	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-1.23	-13.24	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159145

Analogs

36159149
36159153
36159157
36159165
36159172

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	0.25	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	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)	2.43	0.65	-48.48	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-0.5	-16.62	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159149

Analogs

36159153
36159157
36159165
36159172
36159181

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
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	0.25	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	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)	2.43	-0.41	-46.67	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-1.64	-16.37	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159153

Analogs

36159157
36159165
36159172
36159181
36159190

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
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	0.25	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	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)	2.43	-1.1	-49.35	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-2.28	-15.86	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159157

Analogs

36159165
36159172
36159181
36159190
36159197

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
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	0.25	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	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)	2.43	-1.2	-48.81	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-2.3	-14.01	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159165

Analogs

36159172
36159181
36159190
36159197
36159202

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
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	500	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	500	0.26	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	500	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)	2.43	0.67	-46.29	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-0.68	-13.62	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159172

Analogs

36159098

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
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	500	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	500	0.26	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	500	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)	2.43	-0.4	-46.13	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-1.81	-13.82	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159181

Analogs

36159098

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
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	500	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	500	0.26	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	500	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)	2.43	-1.08	-47.55	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-2.46	-12.84	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159190

Analogs

36159098

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
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	500	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	500	0.26	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	500	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)	2.43	-1.19	-50.51	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-2.47	-13.29	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159197

Analogs

36159098

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
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	0.25	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	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)	2.43	0.98	-48.88	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	0.73	-17.34	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159202

Analogs

36159098

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
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	0.25	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	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)	2.43	-0.08	-47.25	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-0.42	-17.15	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159208

Analogs

36159098

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	0.25	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	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)	2.43	-0.78	-49.8	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-1.04	-16.42	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

36159219

Analogs

36159098

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
GLCM-1-E	Glucosylceramidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	700	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	0.25	Binding ≤ 1μM
GLCM_MOUSE	P17439	Beta-glucocerebrosidase, Mouse	700	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)	2.43	-0.87	-49.33	8	8	1	147	479.638	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-1.08	-14.13	7	8	0	142	478.63	15	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 77086
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 = 77086 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=77086&filter.purchasability=annotated

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<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": "77086"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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