ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.34	Binding ≤ 10μM
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	3900	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)	6.31	5.86	-7.65	3	4	0	65	304.349	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.31	6.64	-54.23	2	4	-1	68	303.341	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.31	6.63	-48.16	2	4	-1	68	303.341	4	↓ MOL2 SDF SMILES Flexibase

6576609

Analogs

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Popular Name: DNC011300 DNC011300

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Vendors

NCI Plated 2007
- 621351

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	390	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)	6.94	1.89	-8.92	0	1	0	12	383.491	2	↓ MOL2 SDF SMILES Flexibase

3869855

Analogs

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Popular Name: Dicumarol Dicumarol

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Vendors

And 35 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.46	Binding ≤ 10μM
PCSK7-1-E	Subtilisin/kexin Type 7 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1300	0.33	Binding ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	600	0.35	ADME/T ≤ 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)	3.33	9.94	-141.69	0	6	-2	107	334.283	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.33	8.89	-64.51	1	6	-1	104	335.291	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.78	-16.67	2	6	0	101	336.299	2	↓ MOL2 SDF SMILES Flexibase

5579959

Analogs

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Popular Name: DNC007110 DNC007110

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Vendors

NCI Plated 2007
- 275420
- 275425

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	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)	3.99	3.47	-14.51	2	5	0	71	315.332	0	↓ MOL2 SDF SMILES Flexibase

5618522

Analogs

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And 5 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	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)	5.20	12.17	-134.57	0	6	-2	107	444.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	11.53	-56.53	1	6	-1	104	445.834	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	10.84	-26.71	2	6	0	101	446.842	3	↓ MOL2 SDF SMILES Flexibase

3954452

Analogs

4746497
6143155
6143156
8681869
8743432

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	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)	6.04	13.2	-142.81	0	6	-2	107	452.462	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	11.28	-20.39	2	6	0	101	454.478	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	12.6	-61.87	1	6	-1	104	453.47	4	↓ MOL2 SDF SMILES Flexibase

4062977

Analogs

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And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	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)	4.62	11.68	-144.1	0	7	-2	110	453.45	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	9.76	-21.75	2	7	0	104	455.466	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	11.08	-63.34	1	7	-1	107	454.458	4	↓ MOL2 SDF SMILES Flexibase

4179475

Analogs

6143155
6143156
8453187

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And 10 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	8700	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)	4.58	10.57	-139.4	0	7	-2	116	440.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	9.97	-60.78	1	7	-1	113	441.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	9.63	-28.94	2	7	0	110	442.423	4	↓ MOL2 SDF SMILES Flexibase

4746497

Analogs

6143155
6143156
8743432
9186673
3954452

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Vendors

Vitas-M
- STK829546
eMolecules
- 797071
IBScreen
- STOCK5S-55887
Innovapharm
- STT-00012581
Labotest
- LT00082711

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	4200	0.24	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)	4.52	11.27	-140.71	0	6	-2	107	410.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	10.67	-61.27	1	6	-1	104	411.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	9.12	-27.6	2	6	0	101	412.397	3	↓ MOL2 SDF SMILES Flexibase

6576212

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	5900	0.24	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)	3.78	9.83	-62.2	1	7	-1	117	401.35	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.78	10.37	-143.3	0	7	-2	120	400.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	9.35	-26.03	2	7	0	114	402.358	3	↓ MOL2 SDF SMILES Flexibase

337346

Analogs

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And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	3250	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)	1.43	3.97	-14.46	2	3	0	56	161.16	0	↓ MOL2 SDF SMILES Flexibase

6576216

Analogs

6576219
5835063

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	650	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)	4.68	12.75	-68.03	0	6	-1	93	409.373	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	12.12	-20.01	1	6	0	90	410.381	1	↓ MOL2 SDF SMILES Flexibase

6576219

Analogs

5835063

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	650	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)	4.68	12.76	-68.06	0	6	-1	93	409.373	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	12.13	-20.03	1	6	0	90	410.381	1	↓ MOL2 SDF SMILES Flexibase

5835069

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	2300	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)	4.04	8.8	-139.74	1	7	-2	127	426.38	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	8.53	-66.29	2	7	-1	124	427.388	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	8.15	-60.34	2	7	-1	124	427.388	3	↓ MOL2 SDF SMILES Flexibase

5835076

Analogs

11865780
5225136

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And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	650	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)	3.86	8.55	-140.87	1	8	-2	136	456.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.86	7.81	-61.39	2	8	-1	133	457.414	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.86	7.52	-60.22	2	8	-1	133	457.414	4	↓ MOL2 SDF SMILES Flexibase

5819733

Analogs

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	588	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)	4.37	10.25	-59.29	1	6	-1	104	377.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	9.77	-140.99	0	6	-2	107	376.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	8.46	-35.78	2	6	0	101	378.38	4	↓ MOL2 SDF SMILES Flexibase

3846907

Analogs

4261867

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Popular Name: DNC007107 DNC007107

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	7500	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)	-1.08	-11.06	-49.22	6	9	-1	183	349.3	1	↓ MOL2 SDF SMILES Flexibase

45258649

Analogs

641098
39289818

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Vendors

Molport
- MolPort-019-791-939

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	5500	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)	4.17	11.28	-143.52	0	6	-2	107	362.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	10.5	-64.53	1	6	-1	104	363.345	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	9.72	-19.01	2	6	0	101	364.353	2	↓ MOL2 SDF SMILES Flexibase

6580932

Analogs

39289818
641098

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And 8 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	3200	0.40	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)	3.61	8.53	-44.95	0	3	-1	53	251.261	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	7.88	-18.45	1	3	0	50	252.269	2	↓ MOL2 SDF SMILES Flexibase

5393058

Analogs

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Popular Name: DNC007109 DNC007109

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Vendors

NCI Plated 2007
- 339580

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NQO1-1-E	Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	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)	1.96	-6.92	-47.52	6	8	1	131	401.439	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = NQO1-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'NQO1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=NQO1-1-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "NQO1-1-E",        
        "target.type": "B10"        

    });
</script>