ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CEGT-1-E	Ceramide Glucosyltransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	150	0.34	Binding ≤ 10μM
GBA2-1-E	Beta-glucosidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.38	Binding ≤ 10μM
GLCM-2-E	Glucosylceramidase (cluster #2 Of 2), Eukaryotic	Eukaryotes	2000	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)	1.81	2.91	-31.36	5	6	1	95	398.564	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	3.44	-31.92	4	6	0	97	397.556	9	↓ MOL2 SDF SMILES Flexibase

13719785

Analogs

3957104
2562349
3794711

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Popular Name: CDP-923 CDP-923

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CEGT-1-E	Ceramide Glucosyltransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
GBA2-1-E	Beta-glucosidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.61	Binding ≤ 10μM
GDE-1-E	Glycogen Debranching Enzyme (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
LYAG-1-E	Alpha-glucosidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.54	Binding ≤ 10μM
MGA-1-E	Maltase-glucoamylase (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
SUIS-1-E	Sucrase-isomaltase (cluster #1 Of 3), Eukaryotic	Eukaryotes	460	0.59	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)	-0.72	-3.01	-32.91	5	5	1	85	220.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.72	-2.52	-40.01	4	5	0	88	219.281	4	↓ MOL2 SDF SMILES Flexibase

3870514

Analogs

3995890

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Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CEGT-1-E	Ceramide Glucosyltransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.64	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)	-2.40	-8.39	-31.75	6	5	1	98	164.181	1	↓ MOL2 SDF SMILES Flexibase

14128166

Analogs

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Vendors

Chembo Pharma
- KB-77723

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CEGT-1-E	Ceramide Glucosyltransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	90	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)	7.66	16.81	-42.92	3	6	1	72	517.775	19	↓ MOL2 SDF SMILES Flexibase

43706378

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-77726

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CEGT-1-E	Ceramide Glucosyltransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	90	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)	7.67	13.72	-42.72	4	5	1	74	475.738	19	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.67	13.95	-33.06	3	5	0	77	474.73	19	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = CEGT_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CEGT\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=CEGT_HUMAN&filter.purchasability=purchasable

Embed Link to Results

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    window.zinc.embed('zinc-link', {
        "annotation.name": "CEGT_HUMAN"        

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