ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	6	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	82	0.40	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.39	Binding ≤ 10μM
KCNA3-1-E	Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3020	0.31	Binding ≤ 10μM
KCNN4-1-E	Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.40	Binding ≤ 10μM
MDHM-1-E	Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6700	0.29	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.30	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.41	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	103	0.39	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	4790	0.30	Binding ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	6540	0.29	Functional ≤ 10μM
Z50425-9-O	Plasmodium Falciparum (cluster #9 Of 22), Other	Other	60	0.40	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	250	0.37	Functional ≤ 10μM
Z80682-8-O	A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other	Other	5100	0.30	Functional ≤ 10μM
Z80951-2-O	NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other	Other	630	0.35	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	3000	0.31	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)	5.47	13.43	-5.78	0	2	0	18	344.845	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	13.99	-28.18	1	2	1	19	345.853	4	↓ MOL2 SDF SMILES Flexibase

49034670

Analogs

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Popular Name: NITD-261 NITD-261

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Vendors

Chembo Pharma
- KB-80696

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1510	0.34	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	9	0.47	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	27	0.44	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	9	0.47	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	21	0.45	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	5.64	-9.04	3	4	0	57	337.81	0	↓ MOL2 SDF SMILES Flexibase

3779067

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-1-E	Acetylcholinesterase (cluster #1 Of 12), Eukaryotic	Eukaryotes	374	0.36	Binding ≤ 10μM
CHLE-1-E	Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	9200	0.28	Binding ≤ 10μM
Z50420-2-O	Trypanosoma Brucei Brucei (cluster #2 Of 7), Other	Other	1100	0.33	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	800	0.34	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	968	0.34	Functional ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	680	0.35	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	130	0.39	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	6270	0.29	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	7320	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.20	8.91	-32.71	0	5	1	41	336.367	2	↓ MOL2 SDF SMILES Flexibase

1846592

Analogs

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Popular Name: ellipticine ellipticine

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.40	Binding ≤ 10μM
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.49	Functional ≤ 10μM
Z100501-1-O	Lu1 (Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	80	0.52	Functional ≤ 10μM
Z103204-1-O	A427 (cluster #1 Of 4), Other	Other	890	0.45	Functional ≤ 10μM
Z103205-3-O	A431 (cluster #3 Of 4), Other	Other	470	0.47	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	501	0.46	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	73	0.53	Functional ≤ 10μM
Z80008-2-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other	Other	890	0.45	Functional ≤ 10μM
Z80036-2-O	BaF3 (IL-3-dependent Pro-B-cells) (cluster #2 Of 3), Other	Other	200	0.49	Functional ≤ 10μM
Z80145-1-O	H69 (cluster #1 Of 4), Other	Other	1800	0.42	Functional ≤ 10μM
Z80156-10-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other	Other	660	0.46	Functional ≤ 10μM
Z80164-3-O	HT-1080 (Fibrosarcoma Cells) (cluster #3 Of 6), Other	Other	4300	0.40	Functional ≤ 10μM
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	380	0.47	Functional ≤ 10μM
Z80193-4-O	L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 12), Other	Other	500	0.46	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	430	0.47	Functional ≤ 10μM
Z80322-1-O	NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other	Other	200	0.49	Functional ≤ 10μM
Z80509-1-O	SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other	Other	2000	0.42	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	800	0.45	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	470	0.47	Functional ≤ 10μM
Z80784-1-O	Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other	Other	2300	0.42	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	410	0.47	Functional ≤ 10μM
Z81024-8-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other	Other	510	0.46	Functional ≤ 10μM
Z81115-3-O	KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other	Other	812	0.45	Functional ≤ 10μM
Z81115-3-O	KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other	Other	1780	0.42	Functional ≤ 10μM
Z81170-5-O	LNCaP (Prostate Carcinoma) (cluster #5 Of 5), Other	Other	3250	0.40	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	310	0.48	Functional ≤ 10μM
Z81252-10-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other	Other	2300	0.42	Functional ≤ 10μM
Z81277-1-O	NCI-N417 (cluster #1 Of 2), Other	Other	870	0.45	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 4), Other	Other	2600	0.41	ADME/T ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 1), Other	Other	5010	0.39	ADME/T ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 4), Other	Other	190	0.50	ADME/T ≤ 10μM
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	3820	0.40	ADME/T ≤ 10μM
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	5500	0.39	ADME/T ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	2070	0.42	ADME/T ≤ 10μM
Z80784-1-O	Col2 (Colon Carcinoma Cells) (cluster #1 Of 1), Other	Other	1820	0.42	ADME/T ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 1), Other	Other	3	0.63	ADME/T ≤ 10μM
Z81057-4-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 5), Other	Other	370	0.47	ADME/T ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other	Other	5300	0.39	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)	4.28	8.05	-7.84	1	2	0	29	246.313	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	8.52	-35.14	2	2	1	30	247.321	0	↓ MOL2 SDF SMILES Flexibase

35643764

Analogs

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Popular Name: DNC008785 DNC008785

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	9500	0.31	Binding ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	6400	0.32	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	91	0.43	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	262	0.40	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)	4.67	6.35	-85.33	5	4	2	63	329.831	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	5.92	-48.44	4	4	1	62	328.823	5	↓ MOL2 SDF SMILES Flexibase

5361767

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	6800	0.33	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	-1.86	-12.24	2	4	0	54	311.772	2	↓ MOL2 SDF SMILES Flexibase

2079

Analogs

4777954

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Popular Name: LS-146796 LS-146796

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Vendors

American Custom Chemicals Corp.
- NEW0111677
- API0012511
Chembo Pharma
- KB-270776

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	27	0.53	Functional ≤ 10μM
Z50461-2-O	Leishmania Mexicana (cluster #2 Of 3), Other	Other	9000	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)	1.27	-3.82	-72.78	8	4	2	103	266.348	4	↓ MOL2 SDF SMILES Flexibase

1542123

Analogs

42455656
42455657

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7	0.57	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	23	0.53	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)	3.74	-0.33	-85.24	3	3	2	30	293.842	7	↓ MOL2 SDF SMILES Flexibase

4252847

Analogs

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Popular Name: Nile red Nile red

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And 21 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-4-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other	Other	868	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)	4.58	9.62	-11.58	0	4	0	46	318.376	3	↓ MOL2 SDF SMILES Flexibase

2042639

Analogs

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Vendors

NCI Plated 2007
- 13716

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	51	0.41	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	62	0.40	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)	5.22	2.82	-85.32	3	3	2	30	355.448	9	↓ MOL2 SDF SMILES Flexibase

12504271

Analogs

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Popular Name: Atovaquone Atovaquone

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And 30 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	57	0.39	Functional ≤ 10μM
Z50425-4-O	Plasmodium Falciparum (cluster #4 Of 22), Other	Other	5	0.45	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	18	0.42	Functional ≤ 10μM
Z50472-2-O	Toxoplasma Gondii (cluster #2 Of 4), Other	Other	290	0.35	Functional ≤ 10μM
Z80954-3-O	HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other	Other	280	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)	4.96	11.84	-46.11	0	3	-1	57	365.836	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.55	9.3	-8.83	2	3	0	58	366.844	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.55	10.22	-45.56	1	3	-1	60	365.836	1	↓ MOL2 SDF SMILES Flexibase

27558125

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	910	0.42	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	13	0.55	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)	3.62	8.73	-94.78	3	3	2	31	291.826	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	6.06	-7.06	1	3	0	28	289.81	4	↓ MOL2 SDF SMILES Flexibase

36378506

Analogs

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MicroSource Pharmakon
- 01500119
MicroSource US Drugs
- 01500119

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3900	0.30	Binding ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	7000	0.29	ADME/T ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	6	0.46	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.29	8.78	-78.63	4	4	2	51	357.885	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.29	9.02	-33.48	2	4	0	52	355.869	6	↓ MOL2 SDF SMILES Flexibase

38494609

Analogs

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Popular Name: GSK-369796 GSK-369796

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	7500	0.29	Binding ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3000	0.31	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6	0.46	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	13	0.44	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)	5.48	7.13	-80.66	5	4	2	63	357.885	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.48	7.46	-32.55	3	4	0	65	355.869	5	↓ MOL2 SDF SMILES Flexibase

4674079

Analogs

4115356

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And 5 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	2080	0.28	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	12.26	-61.07	2	5	1	58	390.433	8	↓ MOL2 SDF SMILES Flexibase

19230327

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	240	0.46	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	240	0.46	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	3.99	-33.91	2	4	1	39	292.79	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	3.6	-8.85	1	4	0	37	291.782	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.32	-98.57	3	4	2	40	293.798	4	↓ MOL2 SDF SMILES Flexibase

6020572

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	1338	0.46	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	-3.59	-89.89	5	3	2	53	265.788	5	↓ MOL2 SDF SMILES Flexibase

6036375

Analogs

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	1338	0.46	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	-3.58	-89.86	5	3	2	53	265.788	5	↓ MOL2 SDF SMILES Flexibase

31165470

Analogs

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Popular Name: robustaside D robustaside D

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	5300	0.24	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	3000	0.25	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)	-0.30	-3.39	-24.54	5	10	0	163	434.397	7	↓ MOL2 SDF SMILES Flexibase

3136211

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	2050	0.35	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 2), Other	Other	10000	0.30	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)	5.10	-1.96	-11.32	2	4	0	54	346.217	2	↓ MOL2 SDF SMILES Flexibase

6275739

Analogs

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Vendors

TimTec
- ST51029525

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	690	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)	3.93	7.02	-10.6	2	4	0	54	295.317	2	↓ MOL2 SDF SMILES Flexibase

6044105

Analogs

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Vendors

TimTec
- ST51029527

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	4720	0.34	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	6.99	-12.74	2	4	0	54	295.317	2	↓ MOL2 SDF SMILES Flexibase

5784243

Analogs

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Vendors

NCI Plated 2007
- 335996

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-4-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other	Other	95	0.43	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)	0.88	-2.73	-14.98	5	9	0	162	318.193	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	-1.68	-48.41	4	9	-1	164	317.185	0	↓ MOL2 SDF SMILES Flexibase

1561855

Analogs

1571100

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-5-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #5 Of 9), Other	Other	445	0.64	Functional ≤ 10μM
Z50725-5-O	Trypanosoma Brucei Rhodesiense (cluster #5 Of 7), Other	Other	8050	0.51	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)	-0.41	2.46	-70.53	10	6	2	127	202.306	9	↓ MOL2 SDF SMILES Flexibase

3831404

Analogs

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Popular Name: Quinine Quinine

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And 101 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	610	0.36	ADME/T ≤ 10μM
CP2DI-1-E	Cytochrome P450 2D18 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.34	ADME/T ≤ 10μM
CP2DQ-1-E	Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	94	0.41	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	652	0.36	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	81	0.41	Functional ≤ 10μM
Z50460-2-O	Leishmania Major (cluster #2 Of 4), Other	Other	9530	0.29	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	10000	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	7.18	-40.05	2	4	1	47	325.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.62	-89.58	3	4	2	48	326.44	4	↓ MOL2 SDF SMILES Flexibase

71296697

Analogs

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Vendors

Tractus
- TRA0132555

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	9800	0.50	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)	2.81	5.92	-27	2	2	1	30	183.234	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	5.53	-10.38	1	2	0	29	182.226	0	↓ MOL2 SDF SMILES Flexibase

1733339

Analogs

1733340
1733341
1733342

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-8-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #8 Of 9), Other	Other	8400	0.65	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)	2.06	-2.61	-5.95	1	2	0	29	153.225	0	↓ MOL2 SDF SMILES Flexibase

1733340

Analogs

1733341
1733342
1733339

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And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-8-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #8 Of 9), Other	Other	8400	0.65	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)	2.06	-2.45	-6.21	1	2	0	29	153.225	0	↓ MOL2 SDF SMILES Flexibase

1733341

Analogs

1733342
1733339

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-8-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #8 Of 9), Other	Other	8400	0.65	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)	2.06	-2.24	-6.74	1	2	0	29	153.225	0	↓ MOL2 SDF SMILES Flexibase

1733342

Analogs

1733339

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-8-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #8 Of 9), Other	Other	8400	0.65	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)	2.06	-3.04	-5.84	1	2	0	29	153.225	0	↓ MOL2 SDF SMILES Flexibase

4115356

Analogs

4674079

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Vendors

Vitas-M
- STK103575
eMolecules
- 4496900
BioBlocks
- A3390/0143843
Chemical Block
- A3390/0143843
IBScreen
- STOCK3S-33027

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	3160	0.30	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)	3.62	3.55	-62.28	2	5	1	57	362.379	6	↓ MOL2 SDF SMILES Flexibase

20079540

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And 6 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	23	0.33	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)	5.42	13.28	-15.85	0	5	0	48	427.527	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.42	16.02	-106.8	2	5	2	50	429.543	5	↓ MOL2 SDF SMILES Flexibase

85719

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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
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	3430	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)	3.35	3.42	-65.75	2	5	1	57	348.352	5	↓ MOL2 SDF SMILES Flexibase

4192497

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	1900	0.30	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)	4.10	3.53	-64.61	2	5	1	57	376.406	7	↓ MOL2 SDF SMILES Flexibase

1721892

Analogs

1721895
31716305
33849011

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Vendors

Aldrich CPR
- T299340|ALDRICH

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-8-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #8 Of 9), Other	Other	7300	0.65	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)	1.58	-2.8	-6.1	1	2	0	29	151.209	0	↓ MOL2 SDF SMILES Flexibase

1721895

Analogs

31716305
33849011
1721892

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Vendors

Aldrich CPR
- T299340|ALDRICH

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-8-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #8 Of 9), Other	Other	7300	0.65	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)	1.58	1.98	-6.35	1	2	0	29	151.209	0	↓ MOL2 SDF SMILES Flexibase

31716305

Analogs

33849011
1721892
1721895

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-8-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #8 Of 9), Other	Other	7300	0.65	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)	1.58	1.15	-6.29	1	2	0	29	151.209	0	↓ MOL2 SDF SMILES Flexibase

33849011

Analogs

1721892
1721895
31716305

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Vendors

Aldrich CPR
- T299340|ALDRICH

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-8-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #8 Of 9), Other	Other	7300	0.65	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)	1.58	0.91	-6.15	1	2	0	29	151.209	0	↓ MOL2 SDF SMILES Flexibase

2044524

Analogs

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Vendors

NCI Plated 2007
- 13479

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	267	0.33	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	267	0.33	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)	6.08	1.32	-84.98	3	4	2	39	379.548	10	↓ MOL2 SDF SMILES Flexibase

4095645

Analogs

4475165
13493525

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Popular Name: E-64 E-64

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Vendors

Ryan Scientific
- 107-58751
Sigma Aldrich (Building Blocks)
- E3132|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	16	0.44	Binding ≤ 10μM
CATC-1-E	Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic	Eukaryotes	770	0.34	Binding ≤ 10μM
CATH-1-E	Cathepsin H (cluster #1 Of 2), Eukaryotic	Eukaryotes	190	0.38	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	47	0.41	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	7	0.46	Binding ≤ 10μM
PAPA1-2-E	Papain (cluster #2 Of 2), Eukaryotic	Eukaryotes	47	0.41	Binding ≤ 10μM
Q9N6S8-1-E	Falcipain 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	58	0.41	Binding ≤ 10μM
Q9NBA7-1-E	Cysteine Protease Falcipain-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	75	0.40	Binding ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	9300	0.28	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	2500	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)	-1.37	1.58	-72.44	7	10	0	174	357.411	12	↓ MOL2 SDF SMILES Flexibase

4475165

Analogs

13493525
4095645

Draw Identity 99% 90% 80% 70%

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Vendors

Anward
- ANW-71599

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	16	0.44	Binding ≤ 10μM
CATC-1-E	Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic	Eukaryotes	770	0.34	Binding ≤ 10μM
CATH-1-E	Cathepsin H (cluster #1 Of 2), Eukaryotic	Eukaryotes	190	0.38	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	47	0.41	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	7	0.46	Binding ≤ 10μM
PAPA1-2-E	Papain (cluster #2 Of 2), Eukaryotic	Eukaryotes	47	0.41	Binding ≤ 10μM
Q9N6S8-1-E	Falcipain 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	58	0.41	Binding ≤ 10μM
Q9NBA7-1-E	Cysteine Protease Falcipain-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	75	0.40	Binding ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	9300	0.28	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	2500	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)	-1.37	1.94	-73.1	7	10	0	174	357.411	12	↓ MOL2 SDF SMILES Flexibase

4097188

Analogs

4349851
4577166
4577167
5529758
5752284

Draw Identity 99% 90% 80% 70%

Popular Name: CONESSINE CONESSINE

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	661	0.33	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	11	0.43	Binding ≤ 10μM
HRH1-2-E	Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
HRH2-3-E	Histamine H2 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
HRH3-3-E	Histamine H3 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	5	0.45	Binding ≤ 10μM
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
Z50426-7-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #7 Of 9), Other	Other	1040	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)	4.79	13.04	-76.57	2	2	2	9	358.614	1	↓ MOL2 SDF SMILES Flexibase

898539

Analogs

6815

Draw Identity 99% 90% 80% 70%

Popular Name: fagaronine fagaronine

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Vendors

NCI Plated 2007
- 157995

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	2300	0.30	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	9000	0.27	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	6600	0.28	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	4000	0.29	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	2000	0.31	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	100	0.38	Functional ≤ 10μM
Z80750-1-O	CaOv3 Cell Line (cluster #1 Of 1), Other	Other	500	0.34	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.00	0.77	-36.44	1	5	1	51	350.394	3	↓ MOL2 SDF SMILES Flexibase

12502867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Fosmidomycin Fosmidomycin

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DXR-2-B	1-deoxyxylulose-5-phosphate Reductoisomerase (cluster #2 Of 2), Bacterial	Bacteria	21	0.98	Binding ≤ 10μM
Z50212-4-O	Escherichia Coli (cluster #4 Of 7), Other	Other	220	0.85	Functional ≤ 10μM
Z50425-5-O	Plasmodium Falciparum (cluster #5 Of 22), Other	Other	480	0.80	Functional ≤ 10μM
Z50426-2-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #2 Of 9), Other	Other	3700	0.69	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)	-1.58	-1.63	-45.27	2	6	-1	101	182.092	4	↓ MOL2 SDF SMILES Flexibase

28475907

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DXR-2-B	1-deoxyxylulose-5-phosphate Reductoisomerase (cluster #2 Of 2), Bacterial	Bacteria	160	0.79	Binding ≤ 10μM
Z50425-5-O	Plasmodium Falciparum (cluster #5 Of 22), Other	Other	430	0.74	Functional ≤ 10μM
Z50426-2-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #2 Of 9), Other	Other	420	0.74	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)	-1.60	-2.13	-48.67	2	6	-1	101	196.119	4	↓ MOL2 SDF SMILES Flexibase

28604070

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

American Custom Chemicals Corp.
- HCH0316434
Chembo Pharma
- KB-65165

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7	0.37	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	5	0.37	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)	5.72	16.58	-43.15	1	3	1	22	428.987	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	17.06	-91.23	2	3	2	24	429.995	6	↓ MOL2 SDF SMILES Flexibase

28604072

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

American Custom Chemicals Corp.
- HCH0316434
Chembo Pharma
- KB-65165

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7	0.37	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	5	0.37	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)	5.72	16.55	-44.8	1	3	1	22	428.987	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	17.03	-88.61	2	3	2	24	429.995	6	↓ MOL2 SDF SMILES Flexibase

1665564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MI MI

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	3300	0.33	Binding ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	6	0.50	Functional ≤ 10μM
Z50459-1-O	Leishmania Donovani (cluster #1 Of 8), Other	Other	1500	0.35	Functional ≤ 10μM
Z50461-1-O	Leishmania Mexicana (cluster #1 Of 3), Other	Other	10000	0.30	Functional ≤ 10μM
Z50725-1-O	Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other	Other	7	0.50	Functional ≤ 10μM
Z81135-1-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other	Other	8800	0.31	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)	0.72	3.89	-75.76	8	6	2	122	314.389	8	↓ MOL2 SDF SMILES Flexibase

26213

Analogs

1758871

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Vendors

Toronto Research Chemicals
- F863600

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	500	0.38	Binding ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	500	0.38	Binding ≤ 10μM
Z50420-4-O	Trypanosoma Brucei Brucei (cluster #4 Of 7), Other	Other	7	0.50	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	16	0.47	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	16	0.47	Functional ≤ 10μM
Z50459-1-O	Leishmania Donovani (cluster #1 Of 8), Other	Other	6400	0.32	Functional ≤ 10μM
Z50466-7-O	Trypanosoma Cruzi (cluster #7 Of 8), Other	Other	6400	0.32	Functional ≤ 10μM
Z50468-4-O	Giardia Intestinalis (cluster #4 Of 4), Other	Other	440	0.39	Functional ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	5	0.51	Functional ≤ 10μM
Z50725-1-O	Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other	Other	4500	0.33	Functional ≤ 10μM
Z80035-5-O	B16 (Melanoma Cells) (cluster #5 Of 7), Other	Other	9200	0.31	Functional ≤ 10μM
Z81135-4-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other	Other	6400	0.32	Functional ≤ 10μM
Z81135-1-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other	Other	6700	0.31	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)	1.57	5.7	-76.45	8	5	2	116	306.369	4	↓ MOL2 SDF SMILES Flexibase

15449187

Analogs

15449189

Draw Identity 99% 90% 80% 70%

Popular Name: Artenimol Artenimol

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	56	0.51	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	6	0.58	Functional ≤ 10μM
Z50436-3-O	Filobasidiella Neoformans (cluster #3 Of 3), Other	Other	280	0.46	Functional ≤ 10μM
Z50442-2-O	Candida Albicans (cluster #2 Of 4), Other	Other	880	0.42	Functional ≤ 10μM
Z80156-3-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other	Other	2900	0.39	Functional ≤ 10μM
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	750	0.43	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	850	0.42	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	540	0.44	Functional ≤ 10μM
Z80682-6-O	A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other	Other	630	0.43	Functional ≤ 10μM
Z81057-2-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other	Other	8910	0.35	Functional ≤ 10μM
Z81072-2-O	Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other	Other	650	0.43	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	460	0.44	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)	2.78	3.29	-6.48	1	5	0	57	284.352	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z50426
anotation.type = F10
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 'Z50426' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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Embed Link to Results

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