ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2600	0.41	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	7790	0.38	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	1600	0.43	Binding ≤ 10μM
AOFB-4-E	Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic	Eukaryotes	1600	0.43	Binding ≤ 10μM
CBR1-1-E	Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	670	0.45	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.38	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.38	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.38	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	6200	0.38	Binding ≤ 10μM
CDK6-1-E	Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.38	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2600	0.41	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.56	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GSK3A-2-E	Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	7200	0.38	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	7200	0.38	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.37	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	840	0.45	Binding ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	42	0.54	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	84	0.52	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	16	0.57	ADME/T ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5225	0.39	ADME/T ≤ 10μM
Z104294-2-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other	Other	3100	0.41	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	920	0.44	Binding ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	5000	0.39	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	3100	0.41	Functional ≤ 10μM
Z80470-1-O	SGC-7901 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other	Other	5800	0.39	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	3.96	-11.62	2	4	0	71	254.241	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	4.94	-56.85	1	4	-1	73	253.233	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	4.26	-45.71	1	4	-1	73	253.233	1	↓ MOL2 SDF SMILES Flexibase

57751

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3400	0.40	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	570	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)	3.77	7.58	-11.63	0	3	0	39	252.269	2	↓ 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

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

14644952

Analogs

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Popular Name: Penduletin Penduletin

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Vendors

AK Scientific
- W1676

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	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)	2.77	3.79	-14.2	2	7	0	98	344.319	4	↓ MOL2 SDF SMILES Flexibase

1627642

Analogs

4098433
5809705

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4900	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)	3.30	0.54	-7.95	1	4	0	55	284.311	2	↓ MOL2 SDF SMILES Flexibase

5809705

Analogs

13334938
13334939
13334943
13334944
1627642

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4900	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)	3.30	0.53	-7.85	1	4	0	55	284.311	2	↓ MOL2 SDF SMILES Flexibase

2516778

Analogs

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Vendors

Indofine
- CS-430

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9300	0.32	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	8.7	-9.31	0	4	0	45	298.338	3	↓ MOL2 SDF SMILES Flexibase

13334949

Analogs

31350669
31350671

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Indofine
- CS-430

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9300	0.32	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	8.71	-9.31	0	4	0	45	298.338	3	↓ MOL2 SDF SMILES Flexibase

66113544

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6600	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	4.44	-11.49	3	6	0	96	370.401	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	5.43	-54	2	6	-1	99	369.393	4	↓ MOL2 SDF SMILES Flexibase

14727551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Monotesone B Monotesone B

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Vendors

Ambinter
- Amb8400320

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4100	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)	5.18	5.17	-10.44	4	6	0	107	424.493	5	↓ MOL2 SDF SMILES Flexibase

1531698

Analogs

2566199

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Popular Name: Sinensetin Sinensetin

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And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9000	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)	3.19	7.77	-14.65	0	7	0	76	372.373	6	↓ MOL2 SDF SMILES Flexibase

28713699

Analogs

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Vendors

American Custom Chemicals Corp.
- CHM0293027

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	560	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	8.18	-18.23	2	6	0	80	402.45	6	↓ MOL2 SDF SMILES Flexibase

4430221

Analogs

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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
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6300	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)	2.63	6.96	-14.92	1	3	0	42	225.247	1	↓ MOL2 SDF SMILES Flexibase

5086426

Analogs

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Vendors

NCI Plated 2007
- 145189

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7900	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)	2.64	0.97	-14.49	1	4	0	51	255.273	2	↓ MOL2 SDF SMILES Flexibase

391894

Analogs

4935

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And 9 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	8900	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)	3.13	5.88	-8.25	1	4	0	56	270.284	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	6.87	-50.77	0	4	-1	59	269.276	2	↓ MOL2 SDF SMILES Flexibase

407231

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9200	0.34	Binding ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	2000	0.38	Functional ≤ 10μM
Z80470-1-O	SGC-7901 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other	Other	3700	0.36	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)	3.75	8.13	-12.23	0	4	0	49	282.295	3	↓ MOL2 SDF SMILES Flexibase

3871576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Apigenin Apigenin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	3000	0.39	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	7580	0.36	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5900	0.37	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	6670	0.36	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	1700	0.40	Binding ≤ 10μM
BGLR-1-E	Beta-glucuronidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2800	0.39	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
CDK6-1-E	Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.40	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	900	0.42	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.53	Binding ≤ 10μM
CSK21-2-E	Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	800	0.43	Binding ≤ 10μM
CSK2B-3-E	Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic	Eukaryotes	4290	0.38	Binding ≤ 10μM
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	710	0.43	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	660	0.43	Binding ≤ 10μM
ESR2-4-E	Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic	Eukaryotes	660	0.43	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	1400	0.41	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	1400	0.41	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.39	Binding ≤ 10μM
NOX4-1-E	NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1130	0.42	Binding ≤ 10μM
P90584-1-E	Protein Kinase Pfmrk (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.36	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	8000	0.36	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	700	0.43	Binding ≤ 10μM
ANDR-1-E	Androgen Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	5200	0.37	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	427	0.45	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	795	0.43	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	64	0.50	ADME/T ≤ 10μM
Z104294-2-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other	Other	1600	0.41	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	770	0.43	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	3400	0.38	Functional ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	9000	0.35	Functional ≤ 10μM
Z50652-3-O	Influenza A Virus (cluster #3 Of 4), Other	Other	4740	0.37	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	7700	0.36	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)	2.46	1.12	-12.82	3	5	0	91	270.24	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	1.4	-45.92	2	5	-1	94	269.232	1	↓ MOL2 SDF SMILES Flexibase

602632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Etravirine Etravirine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	0.26	Binding ≤ 10μM
CYSP-4-E	Cruzipain (cluster #4 Of 4), Eukaryotic	Eukaryotes	4000	0.27	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	7600	0.26	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8500	0.25	Binding ≤ 10μM
MRP2-1-E	Canalicular Multispecific Organic Anion Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7800	0.26	Binding ≤ 10μM
MRP3-1-E	Canalicular Multispecific Organic Anion Transporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5100	0.26	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	726	0.31	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	10	0.40	Functional ≤ 10μM
Z50677-1-O	Human Immunodeficiency Virus (cluster #1 Of 3), Other	Other	9	0.40	Functional ≤ 10μM
Z80295-6-O	MT4 (Lymphocytes) (cluster #6 Of 8), Other	Other	7	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)	5.03	0.49	-10.21	3	7	0	120	435.285	4	↓ MOL2 SDF SMILES Flexibase

4214704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: INN INN

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Excenen
- EX-A231

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	940	0.18	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	68	0.21	Binding ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7100	0.15	ADME/T ≤ 10μM
Z80133-1-O	EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other	Other	38	0.22	Functional ≤ 10μM
Z81255-1-O	MDR (Multi-drug Resistant Cells) (cluster #1 Of 1), Other	Other	16	0.23	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)	4.50	0.51	-59.9	3	10	1	112	647.752	11	↓ MOL2 SDF SMILES Flexibase

39452

Analogs

898881
3873159
39451

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3100	0.31	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	57	0.41	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	68	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)	4.37	-2.54	-9.86	3	5	0	86	340.375	3	↓ MOL2 SDF SMILES Flexibase

4353192

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	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)	1.81	5.77	-14.18	1	3	0	42	225.247	1	↓ MOL2 SDF SMILES Flexibase

3915436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ELACRIDAR ELACRIDAR

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	430	0.21	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2000	0.19	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.19	Functional ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	2000	0.19	Functional ≤ 10μM
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	8100	0.17	Functional ≤ 10μM
Z80773-1-O	CHRC/5 Cell Line (cluster #1 Of 1), Other	Other	21	0.26	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)	3.85	0.85	-62.78	3	8	1	94	564.662	8	↓ MOL2 SDF SMILES Flexibase

5854773

Analogs

15219779
15219782
15219784

Draw Identity 99% 90% 80% 70%

Popular Name: Fumitremorgin C Fumitremorgin C

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	800	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)	2.97	-1.8	-10.03	1	6	0	65	379.46	2	↓ MOL2 SDF SMILES Flexibase

18825330

Analogs

2149675

Draw Identity 99% 90% 80% 70%

Popular Name: Genistein Genistein

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And 50 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	5000	0.37	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8800	0.35	Binding ≤ 10μM
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.35	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	900	0.42	Binding ≤ 10μM
AOFB-4-E	Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic	Eukaryotes	900	0.42	Binding ≤ 10μM
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2210	0.40	Binding ≤ 10μM
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2600	0.39	Binding ≤ 10μM
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.56	Binding ≤ 10μM
ERR2-1-E	Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	395	0.45	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	990	0.42	Binding ≤ 10μM
ESR2-4-E	Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic	Eukaryotes	990	0.42	Binding ≤ 10μM
MGA-3-E	Maltase-glucoamylase (cluster #3 Of 3), Eukaryotic	Eukaryotes	2610	0.39	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	7000	0.36	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	950	0.42	Functional ≤ 10μM
ESR2-2-E	Estrogen Receptor Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	956	0.42	Functional ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	340	0.45	ADME/T ≤ 10μM
Z50420-1-O	Trypanosoma Brucei Brucei (cluster #1 Of 7), Other	Other	4200	0.38	Functional ≤ 10μM
Z80030-1-O	ANN-1 (cluster #1 Of 2), Other	Other	8000	0.36	Functional ≤ 10μM
Z80037-1-O	Balb/MK (cluster #1 Of 1), Other	Other	9100	0.35	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1000	0.42	Functional ≤ 10μM
Z81068-1-O	Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other	Other	510	0.44	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	956	0.42	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)	2.27	1.08	-13.3	3	5	0	91	270.24	1	↓ MOL2 SDF SMILES Flexibase

35636075

Analogs

40847426

Draw Identity 99% 90% 80% 70%

Popular Name: Ko 143 Ko 143

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And 8 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	74	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	8.76	-13.86	2	8	0	101	469.582	8	↓ MOL2 SDF SMILES Flexibase

3869685

Analogs

Draw Identity 99% 90% 80% 70%

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

1531669

Analogs

1694496

Draw Identity 99% 90% 80% 70%

Popular Name: nobiletin nobiletin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4900	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)	3.37	8.25	-12.54	0	8	0	86	402.399	7	↓ MOL2 SDF SMILES Flexibase

338222

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	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)	3.85	1.36	-10.85	1	4	0	59	282.295	2	↓ MOL2 SDF SMILES Flexibase

5733766

Analogs

5998752
14436792

Draw Identity 99% 90% 80% 70%

Popular Name: RETUSIN RETUSIN

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	900	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)	3.11	5.36	-12.65	1	7	0	87	358.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.35	-55.35	0	7	-1	90	357.338	5	↓ MOL2 SDF SMILES Flexibase

1614080

Analogs

2585423

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1600	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)	3.35	5.22	-12.39	0	9	0	94	432.425	8	↓ MOL2 SDF SMILES Flexibase

19632614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gefitinib Gefitinib

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1260	0.27	Binding ≤ 10μM
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.27	Binding ≤ 10μM
BLK-1-E	Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.27	Binding ≤ 10μM
CTRO-1-E	Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.27	Binding ≤ 10μM
DAPK3-1-E	Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5700	0.24	Binding ≤ 10μM
DMPK-1-E	Myotonin-protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.23	Binding ≤ 10μM
EGFR-3-E	Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	70	0.32	Binding ≤ 10μM
EPHA1-1-E	Ephrin Type-A Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.24	Binding ≤ 10μM
EPHA6-1-E	Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	590	0.28	Binding ≤ 10μM
EPHA8-1-E	Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.26	Binding ≤ 10μM
EPHB1-1-E	Ephrin Type-B Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7300	0.23	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.27	Binding ≤ 10μM
ERBB2-2-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3500	0.25	Binding ≤ 10μM
FLT3-1-E	Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.25	Binding ≤ 10μM
FRK-1-E	Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.26	Binding ≤ 10μM
GAK-1-E	Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	4400	0.24	Binding ≤ 10μM
IRAK3-1-E	Interleukin-1 Receptor-associated Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.26	Binding ≤ 10μM
KC1E-1-E	Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic	Eukaryotes	430	0.29	Binding ≤ 10μM
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4300	0.24	Binding ≤ 10μM
LCK-1-E	Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic	Eukaryotes	630	0.28	Binding ≤ 10μM
LYN-1-E	Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic	Eukaryotes	990	0.27	Binding ≤ 10μM
MK04-1-E	Mitogen-activated Protein Kinase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3100	0.25	Binding ≤ 10μM
MK06-1-E	Mitogen-activated Protein Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.26	Binding ≤ 10μM
MK09-1-E	C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1400	0.26	Binding ≤ 10μM
MK10-1-E	C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.25	Binding ≤ 10μM
MKNK1-1-E	MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	290	0.30	Binding ≤ 10μM
MKNK2-1-E	MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	360	0.29	Binding ≤ 10μM
MYLK2-1-E	Myosin Light Chain Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.26	Binding ≤ 10μM
PHKG1-1-E	Phosphorylase Kinase Gamma Subunit 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.25	Binding ≤ 10μM
PHKG2-1-E	Phosphorylase Kinase Gamma Subunit 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6400	0.23	Binding ≤ 10μM
PIM3-1-E	Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5800	0.24	Binding ≤ 10μM
RET-1-E	Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.26	Binding ≤ 10μM
RIPK2-1-E	Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	800	0.28	Binding ≤ 10μM
SIK2-1-E	Serine/threonine-protein Kinase SIK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.26	Binding ≤ 10μM
SLK-1-E	Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	920	0.27	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	0.24	Binding ≤ 10μM
ST17A-1-E	Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic	Eukaryotes	2900	0.25	Binding ≤ 10μM
ST17B-1-E	Serine/threonine-protein Kinase 17B (cluster #1 Of 1), Eukaryotic	Eukaryotes	6500	0.23	Binding ≤ 10μM
STK10-1-E	Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	870	0.27	Binding ≤ 10μM
TBA1A-2-E	Tubulin Alpha-3 Chain (cluster #2 Of 3), Eukaryotic	Eukaryotes	410	0.29	Binding ≤ 10μM
TXK-1-E	Tyrosine-protein Kinase TXK (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.24	Binding ≤ 10μM
ULK3-1-E	Serine/threonine-protein Kinase ULK3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.26	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.26	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.32	Functional ≤ 10μM
ERBB2-2-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	599	0.28	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	9800	0.23	Functional ≤ 10μM
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	9360	0.23	Functional ≤ 10μM
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	80	0.32	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1000	0.27	Functional ≤ 10μM
Z80262-1-O	NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other	Other	8260	0.23	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	7400	0.23	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	7000	0.23	Functional ≤ 10μM
Z80961-1-O	HN5 (Squamous Cell Carcinoma) (cluster #1 Of 1), Other	Other	10	0.36	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	80	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)	4.19	8.75	-11.24	1	7	0	69	446.91	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	9.92	-78.3	3	7	2	75	448.926	7	↓ MOL2 SDF SMILES Flexibase

19632618

Analogs

38413756

Draw Identity 99% 90% 80% 70%

Popular Name: Imatinib Imatinib

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
A1Z199-1-E	BCR/ABL P210 Fusion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	750	0.23	Binding ≤ 10μM
ABCG2-2-E	ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4898	0.20	Binding ≤ 10μM
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.30	Binding ≤ 10μM
ABL2-1-E	Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.31	Binding ≤ 10μM
BCR-1-E	Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	473	0.24	Binding ≤ 10μM
BLK-1-E	Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic	Eukaryotes	520	0.24	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	3300	0.21	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	32	0.28	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	980	0.23	Binding ≤ 10μM
CAH13-2-E	Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic	Eukaryotes	7450	0.19	Binding ≤ 10μM
CAH14-8-E	Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic	Eukaryotes	468	0.24	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	78	0.27	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	30	0.28	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	528	0.24	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	4553	0.20	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	392	0.24	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	109	0.26	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	76	0.27	Binding ≤ 10μM
CDK19-1-E	Cell Division Cycle 2-like Protein Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.20	Binding ≤ 10μM
CLK1-2-E	Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4500	0.20	Binding ≤ 10μM
CLK4-1-E	Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4200	0.20	Binding ≤ 10μM
CSF1R-1-E	Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	960	0.23	Binding ≤ 10μM
DDR1-1-E	Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.28	Binding ≤ 10μM
DDR2-1-E	Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.30	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	7600	0.19	Binding ≤ 10μM
EPHA8-1-E	Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.21	Binding ≤ 10μM
FGR-1-E	Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic	Eukaryotes	2400	0.21	Binding ≤ 10μM
FRK-1-E	Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.21	Binding ≤ 10μM
FYN-1-E	Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic	Eukaryotes	5500	0.20	Binding ≤ 10μM
GAK-1-E	Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.21	Binding ≤ 10μM
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	97	0.27	Binding ≤ 10μM
KSYK-1-E	Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.20	Binding ≤ 10μM
LCK-1-E	Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic	Eukaryotes	62	0.27	Binding ≤ 10μM
LYN-1-E	Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic	Eukaryotes	220	0.25	Binding ≤ 10μM
MELK-1-E	Maternal Embryonic Leucine Zipper Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.22	Binding ≤ 10μM
MK08-1-E	Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic	Eukaryotes	5000	0.20	Binding ≤ 10μM
MK09-1-E	C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5200	0.20	Binding ≤ 10μM
MK10-1-E	C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.21	Binding ≤ 10μM
MLTK-1-E	Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2600	0.21	Binding ≤ 10μM
PGFRA-1-E	Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.27	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	72	0.27	Binding ≤ 10μM
PLK4-1-E	Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.19	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.22	Binding ≤ 10μM
ST17A-1-E	Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic	Eukaryotes	5300	0.20	Binding ≤ 10μM
TNI3K-1-E	Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic	Eukaryotes	4300	0.20	Binding ≤ 10μM
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.27	Functional ≤ 10μM
BCR-1-E	Breakpoint Cluster Region Protein (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.27	Functional ≤ 10μM
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.20	Functional ≤ 10μM
PGFRA-1-E	Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	96	0.27	Functional ≤ 10μM
Z50466-1-O	Trypanosoma Cruzi (cluster #1 Of 8), Other	Other	9000	0.19	Functional ≤ 10μM
Z80036-1-O	BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other	Other	9100	0.19	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	60	0.27	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	6	0.31	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	10000	0.19	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)	3.89	13.15	-49.4	3	8	1	87	494.623	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	13.03	-52.36	3	8	1	87	494.623	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	10.78	-14.7	2	8	0	86	493.615	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = ABCG2_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 'ABCG2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=ABCG2_HUMAN&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "ABCG2_HUMAN"        

    });
</script>