ZINC 12

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)	2.46	2.04	-17.24	3	4	0	70	203.197	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	2.98	-68.01	2	4	-1	72	202.189	1	↓ MOL2 SDF SMILES Flexibase

19436641

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	3600	0.51	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	2.09	-16.1	3	4	0	70	203.197	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	3.03	-63.83	2	4	-1	72	202.189	1	↓ MOL2 SDF SMILES Flexibase

28106903

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	6500	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)	2.92	4.24	-20.3	2	4	0	59	245.278	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.49	-58.63	1	4	-1	61	244.27	3	↓ MOL2 SDF SMILES Flexibase

28106909

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	6500	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)	2.92	4.24	-20.32	2	4	0	59	245.278	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.49	-58.67	1	4	-1	61	244.27	3	↓ MOL2 SDF SMILES Flexibase

1201

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Popular Name: CHLORINDIONE CHLORINDIONE

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	5000	0.41	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)	4.22	8.63	-40.06	0	2	-1	40	255.68	1	↓ MOL2 SDF SMILES Flexibase

4059838

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	3200	0.37	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)	4.73	10.42	-47.49	0	2	-1	40	271.295	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	3.43	-16.08	0	2	0	34	272.303	1	↓ MOL2 SDF SMILES Flexibase

381

Analogs

5284667

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Popular Name: Ibuproxam Ibuproxam

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	5700	0.46	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	10000	0.44	Binding ≤ 10μM
PGH2-3-E	Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic	Eukaryotes	10000	0.44	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)	3.01	5.41	-13.02	2	3	0	49	221.3	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.19	3.38	-4.5	2	3	0	53	221.3	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	6.62	-54.94	1	3	-1	52	220.292	4	↓ MOL2 SDF SMILES Flexibase

5284667

Analogs

381

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Popular Name: Ibuproxam Ibuproxam

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Aronis BB Make-on-demand
- BLOCK92042

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	5700	0.46	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	10000	0.44	Binding ≤ 10μM
PGH2-3-E	Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic	Eukaryotes	10000	0.44	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)	3.01	5.4	-12.87	2	3	0	49	221.3	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	6.62	-54.37	1	3	-1	52	220.292	4	↓ MOL2 SDF SMILES Flexibase

5138973

Analogs

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Popular Name: DNC011466 DNC011466

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Chembo Pharma
- KB-301817

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	50	0.49	Binding ≤ 10μM
LX12L-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.43	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)	3.84	0.32	-8.91	1	3	0	40	283.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	0.77	-44.67	0	3	-1	43	282.363	7	↓ MOL2 SDF SMILES Flexibase

1641244

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3947435
3947436
3947437

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	8000	0.34	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)	5.23	9.43	-47.71	3	1	1	28	286.483	2	↓ MOL2 SDF SMILES Flexibase

3860856

Analogs

3947435
3947436
3947437

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	8000	0.34	Binding ≤ 10μM
PDK1-1-E	Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	9500	0.33	Binding ≤ 10μM
PDK2-1-E	Pyruvate Dehydrogenase Kinase Isoform 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9500	0.33	Binding ≤ 10μM
PDK3-1-E	Pyruvate Dehydrogenase Kinase Isoform 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9500	0.33	Binding ≤ 10μM
PDK4-1-E	Pyruvate Dehydrogenase Kinase Isoform 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9500	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)	5.23	9.42	-46.88	3	1	1	28	286.483	2	↓ MOL2 SDF SMILES Flexibase

2908

Analogs

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Chembo Pharma
- KB-299274

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	460	0.44	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)	2.44	-0.12	-10.39	1	4	0	49	271.316	5	↓ MOL2 SDF SMILES Flexibase

1485058

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	3400	0.43	Binding ≤ 10μM
PGH2-2-E	Cyclooxygenase-2 (cluster #2 Of 8), Eukaryotic	Eukaryotes	3400	0.43	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)	4.79	0.32	-6.17	1	1	0	20	234.298	2	↓ MOL2 SDF SMILES Flexibase

4091593

Analogs

4531826
4566600
4566609
5280611
12416774

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	8130	0.45	Binding ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6200	0.46	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)	2.64	7.68	-7.61	0	2	0	30	209.248	3	↓ MOL2 SDF SMILES Flexibase

4276954

Analogs

5362954
17424459

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	9500	0.47	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	9020	0.47	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)	3.53	1.42	-6.86	0	1	0	17	214.289	3	↓ MOL2 SDF SMILES Flexibase

2753087

Analogs

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Mcule
- MCULE-8761595852

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	3000	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)	4.00	0.31	-46.7	2	4	1	42	349.454	7	↓ MOL2 SDF SMILES Flexibase

1536

Analogs

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Popular Name: Honokiol Honokiol

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And 29 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	4200	0.38	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	1800	0.40	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	2100	0.40	Binding ≤ 10μM
Z100499-1-O	SARS Coronavirus (cluster #1 Of 2), Other	Other	6500	0.36	Functional ≤ 10μM
Z50607-2-O	Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other	Other	3300	0.38	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)	5.01	6.6	-5.41	2	2	0	40	266.34	5	↓ MOL2 SDF SMILES Flexibase

5988

Analogs

6093906

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Vendors

NCI Plated 2007
- 309692

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	500	0.34	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	70	0.39	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)	4.19	0.43	-12.26	0	6	0	63	348.31	1	↓ MOL2 SDF SMILES Flexibase

5138195

Analogs

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Popular Name: BW A4C BW A4C

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	80	0.47	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	3200	0.37	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	3200	0.37	Binding ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	40	0.49	Functional ≤ 10μM
Z80419-1-O	RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other	Other	100	0.47	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)	3.47	7.18	-11.04	1	4	0	50	283.327	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.14	-43.86	0	4	-1	53	282.319	5	↓ MOL2 SDF SMILES Flexibase

27203428

Analogs

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Vendors

Scientific Exchange (make on demand)
- POD_35/0570

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	290	0.48	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)	3.56	9.49	-7.38	0	2	0	34	248.281	2	↓ MOL2 SDF SMILES Flexibase

1727348

Analogs

4794131
4794412

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Florida Heterocyclic Compounds
- 9884
NCI Plated 2007
- 143573

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	3900	0.42	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)	5.00	0.24	-5.57	1	1	0	20	234.298	2	↓ MOL2 SDF SMILES Flexibase

1594725

Analogs

39119086

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And 15 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	130	0.80	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	3000	0.64	Binding ≤ 10μM
PGH2-2-E	Cyclooxygenase-2 (cluster #2 Of 8), Eukaryotic	Eukaryotes	3000	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)	3.28	4.71	-5.14	1	1	0	20	158.2	0	↓ MOL2 SDF SMILES Flexibase

4292977

Analogs

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Popular Name: 1-Naphthol 1-Naphthol

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And 45 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	3600	0.69	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	2000	0.73	Binding ≤ 10μM
PGH2-2-E	Cyclooxygenase-2 (cluster #2 Of 8), Eukaryotic	Eukaryotes	2000	0.73	Binding ≤ 10μM
CP1A2-2-E	Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3200	0.70	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)	2.88	3.98	-5.13	1	1	0	20	144.173	0	↓ MOL2 SDF SMILES Flexibase

27194618

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	56	0.73	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)	3.65	6.17	-6.72	1	1	0	20	184.238	2	↓ MOL2 SDF SMILES Flexibase

27195404

Analogs

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Vendors

Aldrich CPR
- CCA000271|ALDRICH

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	130	0.51	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)	4.95	8.97	-8.64	1	1	0	20	252.288	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = LOX5-6-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 'LOX5-6-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=LOX5-6-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "LOX5-6-E",        
        "target.type": "B10"        

    });
</script>