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)	1.26	4.66	-9.66	1	5	0	67	223.239	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.26	4.64	-8.91	1	5	0	67	223.239	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	4.52	-41.5	0	5	-1	66	222.231	2	↓ MOL2 SDF SMILES Flexibase

8048404

Analogs

26272432
40169601
40175769
40175791
3634375

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Popular Name: DNC014300 DNC014300

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
XDH-1-E	Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	170	0.56	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)	1.05	4.64	-11.07	1	5	0	67	223.239	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	4.52	-39.9	0	5	-1	66	222.231	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	5.09	-42.57	2	5	1	69	224.247	2	↓ MOL2 SDF SMILES Flexibase

49019597

Analogs

40169582

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Vendors

Innovapharm BB Make on Demand
- BBV-00073466

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
XDH-1-E	Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.54	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)	2.28	7.23	-14.37	1	8	0	110	297.274	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	7.09	-43.96	0	8	-1	108	296.266	4	↓ MOL2 SDF SMILES Flexibase

40169658

Analogs

40169660
40169662
40169664
40169666
40169668

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Vendors

Molport BB
- MolPort-007-984-724
Innovapharm BB Make on Demand
- BBV-00032066

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
XDH-1-E	Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.55	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)	2.90	7.53	-11.13	1	7	0	100	301.693	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	7.38	-38.21	0	7	-1	99	300.685	3	↓ MOL2 SDF SMILES Flexibase

5423

Analogs

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Popular Name: Febuxostat Febuxostat

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.54	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)	3.68	8.74	-49.14	0	5	-1	86	315.374	5	↓ MOL2 SDF SMILES Flexibase

13298313

Analogs

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Popular Name: Allopurinol Allopurinol

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
XDH-1-E	Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	8300	0.71	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)	DL
Ref Reference (pH 7)	-0.53	0.97	-12.87	2	5	0	74	136.114	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.08	-1.12	-39.12	1	5	-1	78	135.106	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.08	-0.99	-43.93	1	5	-1	78	135.106	↓ MOL2 SDF SMILES Flexibase

18185774

Analogs

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Popular Name: Luteolin Luteolin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FABI-1-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #1 Of 2), Bacterial	Bacteria	7050	0.34	Binding ≤ 10μM
NANH-1-B	Sialidase (cluster #1 Of 1), Bacterial	Bacteria	4300	0.36	Binding ≤ 10μM
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1660	0.39	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8900	0.34	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	9570	0.33	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	4900	0.35	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.35	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.35	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.35	Binding ≤ 10μM
CD38-1-E	Lymphocyte Differentiation Antigen CD38 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8200	0.34	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	6200	0.35	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	79	0.47	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	800	0.41	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	800	0.41	Binding ≤ 10μM
LGUL-2-E	Glyoxalase I (cluster #2 Of 2), Eukaryotic	Eukaryotes	7700	0.34	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3200	0.37	Binding ≤ 10μM
NOX4-1-E	NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	850	0.40	Binding ≤ 10μM
Q965D5-1-E	Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.38	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.41	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.35	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	0.41	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	1900	0.38	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	1450	0.39	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	890	0.40	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3370	0.36	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	56	0.48	ADME/T ≤ 10μM
Z104294-2-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other	Other	3800	0.36	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	9600	0.33	Functional ≤ 10μM
Z50607-4-O	Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other	Other	10000	0.33	Functional ≤ 10μM
Z50652-3-O	Influenza A Virus (cluster #3 Of 4), Other	Other	6820	0.34	Functional ≤ 10μM
Z80150-2-O	H9c2 (Cardiomyoblast Cells) (cluster #2 Of 2), Other	Other	5530	0.35	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	7500	0.34	Functional ≤ 10μM
Z80420-1-O	RBL-2H3 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other	Other	5800	0.35	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)	1.97	-0.94	-14.61	4	6	0	111	286.239	1	↓ MOL2 SDF SMILES Flexibase

12981580

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	603	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)	2.82	6.58	-21.15	0	5	0	57	352.213	3	↓ MOL2 SDF SMILES Flexibase

7343

Analogs

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Popular Name: Y 700 Y 700

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	6	0.52	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)	2.81	3.85	-51.36	0	6	-1	90	298.322	5	↓ MOL2 SDF SMILES Flexibase

27990140

Analogs

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Popular Name: DNC011949 DNC011949

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
XDH-1-E	Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	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)	1.10	5.73	-51.21	0	5	-1	82	212.188	2	↓ MOL2 SDF SMILES Flexibase

4098600

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	4300	0.34	Binding ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	5900	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)	1.68	-3.28	-13.93	5	7	0	131	302.238	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	-2.47	-53.17	4	7	-1	134	301.23	1	↓ MOL2 SDF SMILES Flexibase

28098690

Analogs

39307407

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
XDH-1-E	Xanthine Dehydrogenase (cluster #1 Of 2), 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)	-0.13	3.35	-13.94	3	5	0	77	164.168	0	↓ MOL2 SDF SMILES Flexibase

18187616

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	560	0.80	Binding ≤ 10μM
XDH-1-E	Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.70	Binding ≤ 10μM
TYSY-1-B	Thymidylate Synthase (cluster #1 Of 1), Bacterial	Bacteria	550	0.80	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)	DL
Ref Reference (pH 7)	-0.49	1.49	-15.51	3	5	0	84	150.141	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.20	1.72	-13.5	4	5	0	88	150.141	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.07	0.78	-46.47	2	5	-1	77	149.133	↓ MOL2 SDF SMILES Flexibase

3870887

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	30	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)	2.46	1.97	-18.82	3	7	0	109	330.292	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	2.75	-69.69	2	7	-1	112	329.284	3	↓ MOL2 SDF SMILES Flexibase

3869685

Analogs

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Popular Name: Quercetin Quercetin

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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

3871633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Baicalein Baicalein

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Vendors

And 38 More

Activity (Go SEA)

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 = XDH_BOVIN
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 'XDH\\_BOVIN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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