ZINC 12

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

2413450

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	19	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)	5.64	9.64	-12.49	0	5	0	65	406.488	6	↓ MOL2 SDF SMILES Flexibase

36381526

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	10	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)	5.76	8.39	-8.42	0	5	0	65	402.834	6	↓ MOL2 SDF SMILES Flexibase

2400771

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	10	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)	6.08	10.59	-12.55	0	5	0	65	400.459	6	↓ MOL2 SDF SMILES Flexibase

4654860

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Chembo Pharma
- KB-226053

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX12-3-E	Arachidonate 12-lipoxygenase (cluster #3 Of 4), Eukaryotic	Eukaryotes	7000	0.36	Binding ≤ 10μM
LOX15-3-E	Arachidonate 15-lipoxygenase (cluster #3 Of 5), Eukaryotic	Eukaryotes	7000	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)	6.10	-3.34	-5.28	2	2	0	40	464.979	2	↓ MOL2 SDF SMILES Flexibase

1689786

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX12-3-E	Arachidonate 12-lipoxygenase (cluster #3 Of 4), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
LOX15-3-E	Arachidonate 15-lipoxygenase (cluster #3 Of 5), Eukaryotic	Eukaryotes	4000	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)	6.83	6.38	-5.69	2	2	0	40	543.875	2	↓ MOL2 SDF SMILES Flexibase

12342

Analogs

32148112

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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

56474

Analogs

32148112

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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

4755281

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX15-2-E	Arachidonate 15-lipoxygenase (cluster #2 Of 5), Eukaryotic	Eukaryotes	6800	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)	3.48	10.29	-13.69	2	4	0	65	302.761	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	10.13	-31.19	3	4	1	64	303.769	5	↓ MOL2 SDF SMILES Flexibase

5758746

Analogs

39120086
39120088
2772

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NCI Plated 2007
- 600285

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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	7600	0.36	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	150	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)	3.12	-2.35	-9	2	4	0	58	272.3	2	↓ MOL2 SDF SMILES Flexibase

57647

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Indofine
- D-408

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	3300	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)	3.18	4.85	-10.5	2	4	0	71	254.241	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	5.66	-58.71	1	4	-1	73	253.233	1	↓ MOL2 SDF SMILES Flexibase

26571939

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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	480	0.44	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	9000	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)	3.46	5.05	-17.28	2	4	0	71	288.686	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	5.54	-39.61	1	4	-1	73	287.678	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	5.61	-39.83	1	4	-1	73	287.678	1	↓ MOL2 SDF SMILES Flexibase

39111

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Popular Name: Fisetin Fisetin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	790	0.41	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	790	0.41	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	790	0.41	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	790	0.41	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	5000	0.35	Binding ≤ 10μM
CDK6-1-E	Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	850	0.40	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	420	0.43	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	420	0.43	Binding ≤ 10μM
LOX12-2-E	Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic	Eukaryotes	950	0.40	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	1400	0.39	Binding ≤ 10μM
Q965D5-1-E	Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.40	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	4100	0.36	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	2000	0.38	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	4330	0.36	Binding ≤ 10μM
Z104294-2-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other	Other	570	0.42	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	8200	0.34	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	200	0.45	Functional ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	8500	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)	1.97	-1.09	-11.69	4	6	0	111	286.239	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	-0.3	-54.07	3	6	-1	114	285.231	1	↓ MOL2 SDF SMILES Flexibase

13507842

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	170	0.41	Binding ≤ 10μM
LOX15-3-E	Arachidonate 15-lipoxygenase (cluster #3 Of 5), Eukaryotic	Eukaryotes	250	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)	3.78	4.11	-10.65	3	4	0	70	316.397	6	↓ MOL2 SDF SMILES Flexibase

5430812

Analogs

5195818

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Popular Name: Alpha-Mangostin Alpha-Mangostin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FAS-1-E	Fatty Acid Synthase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5540	0.25	Binding ≤ 10μM
LOX12-2-E	Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic	Eukaryotes	580	0.29	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	3100	0.26	Binding ≤ 10μM
NANH-1-B	Sialidase (cluster #1 Of 1), Bacterial	Bacteria	5800	0.24	Binding ≤ 10μM
Z80156-12-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other	Other	6800	0.24	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	200	0.31	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)	6.32	6.65	-10.92	3	6	0	100	410.466	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.42	7.43	-44.09	2	6	-1	103	409.458	5	↓ MOL2 SDF SMILES Flexibase

5766291

Analogs

5766293
2824

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Vendors

NCI Plated 2007
- 611816

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	5700	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)	3.35	-1.99	-8.69	2	4	0	58	272.3	2	↓ MOL2 SDF SMILES Flexibase

5766293

Analogs

5766291
2824

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NCI Plated 2007
- 611817

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	3700	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)	3.74	-1.69	-7.15	2	3	0	49	256.301	1	↓ MOL2 SDF SMILES Flexibase

3869685

Analogs

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Popular Name: Quercetin Quercetin

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And 81 More

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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

56472

Analogs

32148112

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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

2769764

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX12-4-E	Arachidonate 12-lipoxygenase (cluster #4 Of 4), Eukaryotic	Eukaryotes	100	0.82	Binding ≤ 10μM
LOX15-5-E	Arachidonate 15-lipoxygenase (cluster #5 Of 5), Eukaryotic	Eukaryotes	420	0.74	Binding ≤ 10μM
LOX5-5-E	Arachidonate 5-lipoxygenase (cluster #5 Of 6), Eukaryotic	Eukaryotes	5900	0.61	Binding ≤ 10μM
PGH1-3-E	Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic	Eukaryotes	6900	0.60	Binding ≤ 10μM
PGH2-3-E	Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic	Eukaryotes	6900	0.60	Binding ≤ 10μM
LOX5-3-E	Arachidonate 5-lipoxygenase (cluster #3 Of 7), Eukaryotic	Eukaryotes	520	0.73	Functional ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.64	Functional ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.64	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	8000	0.59	Functional ≤ 10μM
Z50597-3-O	Rattus Norvegicus (cluster #3 Of 12), Other	Other	3000	0.64	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)	1.25	3.56	-7.94	1	3	0	32	162.192	1	↓ MOL2 SDF SMILES Flexibase

3871633

Analogs

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Popular Name: Baicalein Baicalein

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	6530	0.36	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	5623	0.37	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	5623	0.37	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	5623	0.37	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	5623	0.37	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	5623	0.37	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	5623	0.37	Binding ≤ 10μM
KD4DL-1-E	Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic	Eukaryotes	4330	0.38	Binding ≤ 10μM
LOX12-2-E	Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic	Eukaryotes	860	0.42	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	9100	0.35	Binding ≤ 10μM
LX12L-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.55	Binding ≤ 10μM
LX15B-1-E	Arachidonate 15-lipoxygenase, Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	260	0.46	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	3300	0.38	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	10000	0.35	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1220	0.41	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	260	0.46	ADME/T ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	10000	0.35	Functional ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	4300	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)	2.68	2.34	-12.66	3	5	0	91	270.24	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.08	-43.19	2	5	-1	94	269.232	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = LOX15_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'LOX15\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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