ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
6PGD-1-E	6-phosphogluconate Dehydrogenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1280	0.26	Binding ≤ 10μM
BACE1-2-E	Beta-secretase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	6000	0.23	Binding ≤ 10μM
Q965D5-1-E	Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.32	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	6400	0.23	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	400	0.28	Binding ≤ 10μM
G6PD-1-F	Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Fungal	Fungi	240	0.29	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	400	0.28	Functional ≤ 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)	2.54	-4.91	-18.85	7	10	0	177	442.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	-3.88	-47.85	6	10	-1	180	441.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	-4	-47.84	6	10	-1	180	441.368	4	↓ MOL2 SDF SMILES Flexibase

3870413

Analogs

3978503
4534390
4544252
8681494

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
6PGD-1-E	6-phosphogluconate Dehydrogenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1450	0.25	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	6026	0.22	Binding ≤ 10μM
MET-1-E	Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM
Q965D5-1-E	Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.27	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1100	0.25	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	600	0.26	Binding ≤ 10μM
G6PD-1-F	Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Fungal	Fungi	230	0.28	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6200	0.22	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	4320	0.23	Functional ≤ 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)	2.25	-7.09	-19.15	8	11	0	197	458.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	-6.17	-50.86	7	11	-1	200	457.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	-6.06	-49.42	7	11	-1	200	457.367	4	↓ MOL2 SDF SMILES Flexibase

3870412

Analogs

3978503
4534390
4544252
8681494

Draw Identity 99% 90% 80% 70%

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Vendors

And 29 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
6PGD-1-E	6-phosphogluconate Dehydrogenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	720	0.26	Binding ≤ 10μM
BCL2-1-E	Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	234	0.28	Binding ≤ 10μM
ERG1-3-E	Squalene Monooxygenase (cluster #3 Of 3), Eukaryotic	Eukaryotes	690	0.26	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	6026	0.22	Binding ≤ 10μM
MET-1-E	Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
MK14-2-E	MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	2210	0.24	Binding ≤ 10μM
MMP14-1-E	Matrix Metalloproteinase 14 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6800	0.22	Binding ≤ 10μM
MMP2-2-E	72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic	Eukaryotes	9600	0.21	Binding ≤ 10μM
Q965D5-1-E	Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.34	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.28	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	400	0.27	Binding ≤ 10μM
G6PD-1-F	Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Fungal	Fungi	250	0.28	Binding ≤ 10μM
Z50142-1-O	Influenza A Virus (A/PR/8/34(H1N1)) (cluster #1 Of 2), Other	Other	391	0.27	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	9900	0.21	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	9400	0.21	Functional ≤ 10μM
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	730	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)	2.25	-6.71	-20.66	8	11	0	197	458.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	-5.81	-60.24	7	11	-1	200	457.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	-5.67	-56.02	7	11	-1	200	457.367	4	↓ MOL2 SDF SMILES Flexibase

3978503

Analogs

4534390
4544252
8681494
3870415

Draw Identity 99% 90% 80% 70%

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Vendors

And 15 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
6PGD-1-E	6-phosphogluconate Dehydrogenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	210	0.29	Binding ≤ 10μM
BCL2-1-E	Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	229	0.29	Binding ≤ 10μM
MET-1-E	Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.22	Binding ≤ 10μM
MK14-2-E	MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	1470	0.26	Binding ≤ 10μM
Q965D5-1-E	Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.28	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.26	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	400	0.28	Binding ≤ 10μM
FABI-1-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #1 Of 2), Bacterial	Bacteria	10000	0.22	Binding ≤ 10μM
G6PD-1-F	Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Fungal	Fungi	180	0.30	Binding ≤ 10μM
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	760	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)	2.54	-4.55	-20.07	7	10	0	177	442.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	-3.63	-57.28	6	10	-1	180	441.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	-3.53	-54.34	6	10	-1	180	441.368	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = 6PGD_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 '6PGD\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=6PGD_HUMAN&filter.purchasability=purchasable

Embed Link to Results

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        "annotation.name": "6PGD_HUMAN"        

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