ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	230	0.44	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	210	0.45	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	90	0.47	Binding ≤ 10μM
LOX5-2-E	Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic	Eukaryotes	100	0.47	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	90	0.47	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	830	0.41	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)	3.52	-3.22	-9.52	2	4	0	58	299.399	3	↓ MOL2 SDF SMILES Flexibase

850

Analogs

896731

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Popular Name: Zileuton Zileuton

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.51	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	500	0.55	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	830	0.53	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	420	0.56	Binding ≤ 10μM
LKHA4-1-E	Leukotriene A4 Hydrolase (cluster #1 Of 1), Eukaryotic	Eukaryotes	850	0.53	Functional ≤ 10μM
LOX5-2-E	Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic	Eukaryotes	500	0.55	Functional ≤ 10μM
Z100741-2-O	MC9 (Mast Cells) (cluster #2 Of 2), Other	Other	550	0.55	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	700	0.54	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	2400	0.49	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2000	0.50	Functional ≤ 10μM
Z80419-1-O	RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other	Other	100	0.61	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)	2.47	2.54	-10.68	3	4	0	67	236.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.13	-43.84	2	4	-1	69	235.288	2	↓ MOL2 SDF SMILES Flexibase

1131

Analogs

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Popular Name: Chloroxine Chloroxine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX12-2-E	Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic	Eukaryotes	1900	0.62	Binding ≤ 10μM
LOX15-2-E	Arachidonate 15-lipoxygenase (cluster #2 Of 5), Eukaryotic	Eukaryotes	2400	0.61	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	3600	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)	3.21	3.07	-6.02	1	2	0	33	214.051	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	3.83	-41.97	0	2	-1	36	213.043	0	↓ MOL2 SDF SMILES Flexibase

26460911

Analogs

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Vendors

Molport BB
- MolPort-008-421-211

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	4600	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)	3.26	5.49	-50.71	1	4	-1	69	226.211	1	↓ MOL2 SDF SMILES Flexibase

3099994

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	5500	0.17	Binding ≤ 10μM
PTGES-1-E	Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7900	0.17	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)	6.35	3.08	-56.28	2	0	-1	135	571.565	9	↓ MOL2 SDF SMILES Flexibase

12418339

Analogs

33290952
997458

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	9500	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)	4.13	5.01	-14.29	1	4	0	59	345.807	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	5.93	-46.72	0	4	-1	62	344.799	3	↓ MOL2 SDF SMILES Flexibase

1548581

Analogs

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Popular Name: TEBUFELONE TEBUFELONE

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Vendors

Tetrahedron Building Blocks
- TS74642

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	3000	0.35	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	250	0.42	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	100	0.45	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)	5.72	4.39	-8.78	1	2	0	37	300.442	6	↓ MOL2 SDF SMILES Flexibase

5985

Analogs

5986

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Element Store BB
- b2star-154355-76-7

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	200	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)	3.72	-1.79	-14.38	3	4	0	66	318.373	3	↓ MOL2 SDF SMILES Flexibase

5986

Analogs

5985

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Popular Name: A-85761 A-85761

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Element Store BB
- b2star-154355-76-7

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	23	0.49	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	200	0.43	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	160	0.43	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	23	0.49	Functional ≤ 10μM
Z80419-1-O	RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other	Other	23	0.49	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)	3.72	-1.79	-14.29	3	4	0	66	318.373	3	↓ MOL2 SDF SMILES Flexibase

3869768

Analogs

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Popular Name: Kaempferol Kaempferol

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NANH-1-B	Sialidase (cluster #1 Of 1), Bacterial	Bacteria	8000	0.34	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.35	Binding ≤ 10μM
AHR-1-E	Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.50	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	1330	0.39	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	47	0.49	Binding ≤ 10μM
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1050	0.40	Binding ≤ 10μM
DHB2-1-E	Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	360	0.43	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	0.36	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	3500	0.36	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	2200	0.38	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	2700	0.37	Binding ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6700	0.34	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.37	Binding ≤ 10μM
NOX4-1-E	NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.39	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.36	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	1060	0.40	Binding ≤ 10μM
ANDR-1-E	Androgen Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9700	0.33	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	750	0.41	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	716	0.41	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	43	0.49	ADME/T ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	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)	2.17	-0.82	-11.52	4	6	0	111	286.239	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-0.55	-41.88	3	6	-1	114	285.231	1	↓ MOL2 SDF SMILES Flexibase

1914818

Analogs

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Popular Name: MK-591 MK-591

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AL5AP-1-E	5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.30	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	5000	0.18	Binding ≤ 10μM
AL5AP-1-E	5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.17	Functional ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	8	0.28	Functional ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	8000	0.17	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	500	0.22	ADME/T ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	11	0.27	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5200	0.18	ADME/T ≤ 10μM
Z102213-1-O	Blood (cluster #1 Of 2), Other	Other	510	0.21	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	500	0.22	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	510	0.21	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2	0.30	Functional ≤ 10μM
Z80419-1-O	RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other	Other	6	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)	8.57	1.77	-52.69	0	5	-1	67	586.177	10	↓ MOL2 SDF SMILES Flexibase

5352535

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	6100	0.35	Binding ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	6700	0.34	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)	4.26	2.06	-11.27	0	3	0	35	347.208	5	↓ MOL2 SDF SMILES Flexibase

15018459

Analogs

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Synthon-Lab
- SL072641

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	580	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)	5.06	8.49	-12.92	0	2	0	30	313.809	2	↓ MOL2 SDF SMILES Flexibase

12418314

Analogs

33288700
995184

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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
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	650	0.38	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)	4.13	-2.48	-13.7	1	4	0	59	345.807	3	↓ MOL2 SDF SMILES Flexibase

12371624

Analogs

31269

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And 4 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	540	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)	3.50	-2.33	-16.02	1	4	0	59	311.362	3	↓ MOL2 SDF SMILES Flexibase

35305169

Analogs

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Synthon-Lab
- SL065856

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	4400	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)	3.41	5.87	-17.22	1	7	0	105	356.359	4	↓ MOL2 SDF SMILES Flexibase

359408

Analogs

15016661

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Vendors

American Custom Chemicals Corp.
- NEW0083281
Synthon-Lab
- SL072640

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	660	0.39	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)	4.46	-0.43	-13.88	0	3	0	39	309.39	3	↓ MOL2 SDF SMILES Flexibase

4714474

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	350	0.38	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)	4.44	-0.38	-15.39	0	4	0	48	339.416	4	↓ MOL2 SDF SMILES Flexibase

649799

Analogs

2807121

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And 4 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	400	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)	4.23	0.53	-15.37	0	5	0	57	369.442	5	↓ MOL2 SDF SMILES Flexibase

342407

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	980	0.35	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)	4.44	-0.35	-15.08	0	4	0	48	339.416	4	↓ MOL2 SDF SMILES Flexibase

31269

Analogs

115732
12371624

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	800	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)	3.95	-2	-15.65	1	4	0	59	325.389	3	↓ MOL2 SDF SMILES Flexibase

997458

Analogs

12418339

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	2700	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)	4.58	-2.14	-13.85	1	4	0	59	359.834	3	↓ MOL2 SDF SMILES Flexibase

12411350

Analogs

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	2900	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)	4.95	-2.13	-13.59	1	4	0	59	373.861	4	↓ MOL2 SDF SMILES Flexibase

1415275

Analogs

5369783

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And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	400	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)	5.16	-0.22	-14.01	0	2	0	29	305.402	3	↓ MOL2 SDF SMILES Flexibase

2981476

Analogs

15018457

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	4300	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)	6.25	-0.58	-15.77	0	2	0	29	365.457	2	↓ MOL2 SDF SMILES Flexibase

64859559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CAY10649 CAY10649

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	90	0.45	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)	4.69	7.13	-12.62	0	3	0	39	329.808	3	↓ MOL2 SDF SMILES Flexibase

35337462

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	4700	0.25	Binding ≤ 10μM
PTGES-1-E	Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2300	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)	4.82	8.77	-97.82	1	7	-2	117	487.331	6	↓ MOL2 SDF SMILES Flexibase

2189411

Analogs

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	8000	0.24	Binding ≤ 10μM
PTGES-1-E	Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7700	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)	6.34	-0.55	-57.9	1	5	-1	82	441.598	8	↓ MOL2 SDF SMILES Flexibase

2189412

Analogs

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	8000	0.24	Binding ≤ 10μM
PTGES-1-E	Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7700	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)	6.34	-0.55	-58.1	1	5	-1	82	441.598	8	↓ MOL2 SDF SMILES Flexibase

702199

Analogs

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	850	0.26	Binding ≤ 10μM
PTGES-1-E	Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.23	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)	6.96	0.65	-26.6	1	5	0	66	499.419	7	↓ MOL2 SDF SMILES Flexibase

1555849

Analogs

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Vendors

Chembo Pharma
- KB-229762

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	2900	0.23	Binding ≤ 10μM
PTGES-1-E	Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	400	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)	4.35	7.44	-46.83	2	7	-1	108	534.319	6	↓ MOL2 SDF SMILES Flexibase

5844485

Analogs

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Vendors

Chembo Pharma
- KB-294092

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	36	0.43	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	11	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)	6.49	1.1	-9.02	1	3	0	42	344.838	5	↓ MOL2 SDF SMILES Flexibase

4222622

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	4000	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)	4.82	1.44	-9.33	1	3	0	38	317.473	4	↓ MOL2 SDF SMILES Flexibase

1531865

Analogs

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Popular Name: 6-shogaol 6-shogaol

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And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	7400	0.36	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)	4.35	8.28	-8.67	1	3	0	47	276.376	9	↓ MOL2 SDF SMILES Flexibase

5332191

Analogs

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Vendors

Florida Heterocyclic Compounds
- 3691
Ambinter
- Amb10554364

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	610	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)	2.89	0.09	-52.5	1	4	-1	69	226.211	1	↓ MOL2 SDF SMILES Flexibase

1536875

Analogs

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Popular Name: MK-886 MK-886

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And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AL5AP-1-E	5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.33	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	90	0.31	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	1100	0.26	Binding ≤ 10μM
PGES2-1-E	Prostaglandin E Synthase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.25	Binding ≤ 10μM
PTGES-1-E	Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.24	Binding ≤ 10μM
AL5AP-1-E	5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	340	0.28	Functional ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	5	0.36	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.25	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 1), Other	Other	3	0.37	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.23	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	50	0.32	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	200	0.29	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)	8.31	17.19	-45.93	0	3	-1	45	471.086	8	↓ MOL2 SDF SMILES Flexibase

3805769

Analogs

34041813

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Popular Name: Licofelone Licofelone

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Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	230	0.34	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	160	0.35	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	370	0.33	Binding ≤ 10μM
PTGES-1-E	Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	6700	0.27	Binding ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	180	0.35	Binding ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	5500	0.27	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)	6.15	2.09	-53.47	0	3	-1	45	378.879	4	↓ MOL2 SDF SMILES Flexibase

12808

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	1100	0.46	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)	3.54	3.47	-8.17	1	3	0	46	254.314	2	↓ MOL2 SDF SMILES Flexibase

597083

Analogs

34348499
34348502
39127700
39127702
39127710

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Popular Name: E-6080 E-6080

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Vendors

Chembo Pharma
- KB-289741
Chemstep
- 83235

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	210	0.37	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	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)	3.33	2.16	-15.88	4	6	0	105	377.491	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	2.55	-39.78	5	6	1	107	378.499	4	↓ MOL2 SDF SMILES Flexibase

4222628

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	900	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)	4.29	1.2	-10.69	1	4	0	51	341.451	5	↓ MOL2 SDF SMILES Flexibase

3992392

Analogs

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Popular Name: CAY10416 CAY10416

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Vendors

Cayman Chemical
- 70635

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.31	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	9700	0.18	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	300	0.24	Functional ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	45	0.27	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)	4.58	-1.85	-15.53	0	7	0	79	536.625	8	↓ MOL2 SDF SMILES Flexibase

38313196

Analogs

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Vendors

Chembo Pharma
- KB-289031
Chemstep
- 59993

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	530	0.55	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	9400	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	4.95	-7.54	1	3	0	43	218.252	3	↓ MOL2 SDF SMILES Flexibase

1484223

Analogs

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Popular Name: ZD-8321 ZD-8321

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Vendors

Chembo Pharma
- KB-276139

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	90	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)	4.17	1.23	-12.52	0	5	0	49	411.473	6	↓ MOL2 SDF SMILES Flexibase

40422668

Analogs

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Popular Name: CAY10606 CAY10606

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	86	0.37	Binding ≤ 10μM
PTGES-1-E	Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	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)	6.02	10.39	-12.1	2	4	0	62	379.843	5	↓ MOL2 SDF SMILES Flexibase

3869685

Analogs

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Popular Name: Quercetin Quercetin

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Vendors

And 81 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-2-B	Beta-lactamase (cluster #2 Of 6), Bacterial	Bacteria	4000	0.34	Binding ≤ 10μM
AMPH-2-B	Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial	Bacteria	4000	0.34	Binding ≤ 10μM
MDH-1-B	Malate Dehydrogenase (cluster #1 Of 1), Bacterial	Bacteria	6000	0.33	Binding ≤ 10μM
NANH-1-B	Sialidase (cluster #1 Of 1), Bacterial	Bacteria	9800	0.32	Binding ≤ 10μM
5NTD-1-E	5'-nucleotidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	45	0.47	Binding ≤ 10μM
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2470	0.36	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	6990	0.33	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7600	0.33	Binding ≤ 10μM
AK1A1-1-E	Aldehyde Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2320	0.36	Binding ≤ 10μM
AK1CL-1-E	Aldo-keto Reductase Family 1 Member C21 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.33	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	2850	0.35	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	10	0.51	Binding ≤ 10μM
CAH1-12-E	Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic	Eukaryotes	2680	0.35	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	9390	0.32	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	9030	0.32	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	5410	0.34	Binding ≤ 10μM
CAH2-15-E	Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic	Eukaryotes	2540	0.36	Binding ≤ 10μM
CAH3-6-E	Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic	Eukaryotes	8100	0.32	Binding ≤ 10μM
CAH4-14-E	Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic	Eukaryotes	7890	0.32	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	6810	0.33	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	6170	0.33	Binding ≤ 10μM
CAH7-8-E	Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic	Eukaryotes	4840	0.34	Binding ≤ 10μM
CAH9-11-E	Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	450	0.40	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	12	0.50	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.45	Binding ≤ 10μM
CSK21-2-E	Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	850	0.39	Binding ≤ 10μM
CSK2B-3-E	Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic	Eukaryotes	850	0.39	Binding ≤ 10μM
DHB2-1-E	Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1540	0.37	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	900	0.38	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	2100	0.36	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	2100	0.36	Binding ≤ 10μM
LGUL-2-E	Glyoxalase I (cluster #2 Of 2), Eukaryotic	Eukaryotes	3200	0.35	Binding ≤ 10μM
LOX12-2-E	Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic	Eukaryotes	440	0.40	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	2200	0.36	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	500	0.40	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.36	Binding ≤ 10μM
NOX4-1-E	NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	680	0.39	Binding ≤ 10μM
P85A-2-E	PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
P85B-2-E	PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PA21B-2-E	Phospholipase A2 Group 1B (cluster #2 Of 3), Eukaryotic	Eukaryotes	2000	0.36	Binding ≤ 10μM
PIM1-1-E	Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.47	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PK3CB-1-E	PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PK3CD-1-E	PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PK3CG-1-E	PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
Q965D5-1-E	Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	473	0.40	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.34	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	1500	0.37	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	7100	0.33	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	1200	0.38	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	10000	0.32	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	660	0.39	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4097	0.34	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	23	0.49	ADME/T ≤ 10μM
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	7500	0.33	Functional ≤ 10μM
Z102342-1-O	Liver (cluster #1 Of 1), Other	Other	6000	0.33	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	8900	0.32	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	8500	0.32	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	9600	0.32	Functional ≤ 10μM
Z81000-1-O	HT-22 (Hippocampal Cells) (cluster #1 Of 1), Other	Other	2980	0.35	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	5000	0.34	Functional ≤ 10μM
R1AB-1-V	Replicase Polyprotein 1ab (cluster #1 Of 1), Viral	Viruses	8100	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)	1.68	-2.9	-13.58	5	7	0	131	302.238	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	-2.61	-43.8	4	7	-1	134	301.23	1	↓ MOL2 SDF SMILES Flexibase

12342

Analogs

32148112

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And 34 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	11	0.51	Binding ≤ 10μM
IGF1R-1-E	Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	900	0.38	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	180	0.43	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	0.35	Binding ≤ 10μM
LOX12-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 4), Eukaryotic	Eukaryotes	5100	0.34	Binding ≤ 10μM
LOX12-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 4), Eukaryotic	Eukaryotes	5900	0.33	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	110	0.44	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	5100	0.34	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.45	Binding ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.41	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	5000	0.34	Functional ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Functional ≤ 10μM
Z100274-1-O	Liposome (cluster #1 Of 1), Other	Other	2000	0.36	Functional ≤ 10μM
Z100751-1-O	PMNL (Polymorphonuclear Leukocytes) (cluster #1 Of 2), Other	Other	400	0.41	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	7943	0.32	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	8000	0.32	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	5000	0.34	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	2300	0.36	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8500	0.32	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)	3.48	2.05	-11.23	4	4	0	81	302.37	5	↓ MOL2 SDF SMILES Flexibase

56472

Analogs

32148112

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And 30 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	11	0.51	Binding ≤ 10μM
IGF1R-1-E	Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	900	0.38	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	0.35	Binding ≤ 10μM
LOX12-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 4), Eukaryotic	Eukaryotes	5900	0.33	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	5100	0.34	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.45	Binding ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.41	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	5000	0.34	Functional ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Functional ≤ 10μM
Z100274-1-O	Liposome (cluster #1 Of 1), Other	Other	2000	0.36	Functional ≤ 10μM
Z100751-1-O	PMNL (Polymorphonuclear Leukocytes) (cluster #1 Of 2), Other	Other	400	0.41	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	7943	0.32	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	8000	0.32	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	5000	0.34	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	2300	0.36	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8500	0.32	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)	3.48	2.06	-11.4	4	4	0	81	302.37	5	↓ MOL2 SDF SMILES Flexibase

56474

Analogs

32148112

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 29 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	11	0.51	Binding ≤ 10μM
IGF1R-1-E	Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	900	0.38	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	180	0.43	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	0.35	Binding ≤ 10μM
LOX12-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 4), Eukaryotic	Eukaryotes	5100	0.34	Binding ≤ 10μM
LOX12-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 4), Eukaryotic	Eukaryotes	5900	0.33	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	110	0.44	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	5100	0.34	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.45	Binding ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.41	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	5000	0.34	Functional ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Functional ≤ 10μM
Z100274-1-O	Liposome (cluster #1 Of 1), Other	Other	2000	0.36	Functional ≤ 10μM
Z100751-1-O	PMNL (Polymorphonuclear Leukocytes) (cluster #1 Of 2), Other	Other	400	0.41	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	7943	0.32	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	8000	0.32	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	5000	0.34	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	2300	0.36	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8500	0.32	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)	3.48	2.04	-11.3	4	4	0	81	302.37	5	↓ MOL2 SDF SMILES Flexibase

2059087

Analogs

8872184

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	800	0.25	Binding ≤ 10μM
PTGES-1-E	Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2800	0.23	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)	6.74	2.78	-63.81	0	5	-1	75	511.351	5	↓ MOL2 SDF SMILES Flexibase

5333

Analogs

15683

Draw Identity 99% 90% 80% 70%

Popular Name: A-78773 A-78773

Find On: PubMed — Wikipedia — Google

Vendors

AKOS (make-on-demand)
- AKOS000280128

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	80	0.45	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	298	0.42	Binding ≤ 10μM
LOX5-2-E	Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic	Eukaryotes	70	0.46	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	80	0.45	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	100	0.45	Functional ≤ 10μM
Z80419-1-O	RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other	Other	54	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)	2.75	0.03	-13.97	3	6	0	88	304.277	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	0.23	-46.69	2	6	-1	92	303.269	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

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Embed Link to Results

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        "target.name": "LOX5-1-E",        
        "target.type": "B10"        

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