ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-2-E	Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	541	0.63	Binding ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	340	0.65	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	450	0.63	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)	-2.05	0.8	-30.36	1	2	1	19	183.234	0	↓ MOL2 SDF SMILES Flexibase

1622509

Analogs

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Vendors

NCI Plated 2007
- 631706

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100497-1-O	Bovine Viral Diarrhea Virus (cluster #1 Of 3), Other	Other	4300	0.54	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	2400	0.56	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)	-2.05	0.8	-29.95	1	2	1	19	183.234	0	↓ MOL2 SDF SMILES Flexibase

3830246

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-2-E	Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	4500	0.27	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.33	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	3300	0.27	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	33	0.37	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	8	0.40	Functional ≤ 10μM
Z80578-1-O	UV4 (cluster #1 Of 1), Other	Other	140	0.34	Functional ≤ 10μM
Z80667-1-O	AA8 (cluster #1 Of 2), Other	Other	1700	0.29	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	800	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)	6.56	11.66	-76.98	3	4	2	40	401.982	9	↓ MOL2 SDF SMILES Flexibase

3830247

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-2-E	Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	4500	0.27	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.33	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	3300	0.27	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	33	0.37	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	8	0.40	Functional ≤ 10μM
Z80578-1-O	UV4 (cluster #1 Of 1), Other	Other	140	0.34	Functional ≤ 10μM
Z80667-1-O	AA8 (cluster #1 Of 2), Other	Other	1700	0.29	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	800	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)	6.56	11.53	-77.73	3	4	2	40	401.982	9	↓ MOL2 SDF SMILES Flexibase

1530860

Analogs

1530861
5850156
5850183
6424763
19144226

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRP1-1-E	Histidine-rich Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.41	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	2512	0.36	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1500	0.37	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.34	Binding ≤ 10μM
HRP1-1-E	Histidine-rich Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.45	Functional ≤ 10μM
Z100275-1-O	Hemozoin (cluster #1 Of 1), Other	Other	400	0.41	Binding ≤ 10μM
Z100275-1-O	Hemozoin (cluster #1 Of 1), Other	Other	77	0.45	Functional ≤ 10μM
Z100498-2-O	Hepatocytes (cluster #2 Of 2), Other	Other	1900	0.36	Functional ≤ 10μM
Z101682-1-O	BK Polyomavirus (cluster #1 Of 2), Other	Other	1700	0.37	Functional ≤ 10μM
Z102013-2-O	Plasmodium Malariae (cluster #2 Of 2), Other	Other	14	0.50	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	90	0.45	Functional ≤ 10μM
Z50136-2-O	Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other	Other	167	0.43	Functional ≤ 10μM
Z50424-2-O	Cryptosporidium Parvum (cluster #2 Of 2), Other	Other	27	0.48	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	100	0.45	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	900	0.38	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	401	0.41	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	72	0.45	Functional ≤ 10μM
Z50474-1-O	Plasmodium Yoelii (cluster #1 Of 1), Other	Other	106	0.44	Functional ≤ 10μM
Z80136-1-O	FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	0	0.00	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	40	0.47	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	4000	0.34	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	9670	0.32	Functional ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other	Other	5100	0.34	ADME/T ≤ 10μM
Z80186-3-O	K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other	Other	32	0.48	ADME/T ≤ 10μM
Z80291-2-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other	Other	64	0.46	ADME/T ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other	Other	8300	0.32	ADME/T ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other	Other	600	0.40	ADME/T ≤ 10μM
Z81135-5-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other	Other	7700	0.33	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)	5.01	10.55	-81.59	3	3	2	31	321.896	8	↓ MOL2 SDF SMILES Flexibase

1530861

Analogs

5850156
5850183
6424763
19144226
19144231

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRP1-1-E	Histidine-rich Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.41	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	2512	0.36	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1500	0.37	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.34	Binding ≤ 10μM
HRP1-1-E	Histidine-rich Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.45	Functional ≤ 10μM
Z100275-1-O	Hemozoin (cluster #1 Of 1), Other	Other	400	0.41	Binding ≤ 10μM
Z100275-1-O	Hemozoin (cluster #1 Of 1), Other	Other	77	0.45	Functional ≤ 10μM
Z100498-2-O	Hepatocytes (cluster #2 Of 2), Other	Other	1900	0.36	Functional ≤ 10μM
Z101682-1-O	BK Polyomavirus (cluster #1 Of 2), Other	Other	1700	0.37	Functional ≤ 10μM
Z102013-2-O	Plasmodium Malariae (cluster #2 Of 2), Other	Other	14	0.50	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	90	0.45	Functional ≤ 10μM
Z50136-2-O	Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other	Other	167	0.43	Functional ≤ 10μM
Z50424-2-O	Cryptosporidium Parvum (cluster #2 Of 2), Other	Other	27	0.48	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	100	0.45	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	900	0.38	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	401	0.41	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	72	0.45	Functional ≤ 10μM
Z50474-1-O	Plasmodium Yoelii (cluster #1 Of 1), Other	Other	106	0.44	Functional ≤ 10μM
Z80136-1-O	FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	0	0.00	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	40	0.47	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	4000	0.34	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	9670	0.32	Functional ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other	Other	5100	0.34	ADME/T ≤ 10μM
Z80186-3-O	K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other	Other	32	0.48	ADME/T ≤ 10μM
Z80291-2-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other	Other	64	0.46	ADME/T ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other	Other	8300	0.32	ADME/T ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other	Other	600	0.40	ADME/T ≤ 10μM
Z81135-5-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other	Other	7700	0.33	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)	5.01	10.55	-81.48	3	3	2	31	321.896	8	↓ MOL2 SDF SMILES Flexibase

898732

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	400	0.34	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	2750	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)	0.55	1.5	-35.15	0	5	1	40	348.378	2	↓ MOL2 SDF SMILES Flexibase

898100

Analogs

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Popular Name: CHEBI:42177 CHEBI:42177

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Vendors

Sigma Aldrich (Building Blocks)
- C7124|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418-1-O	Trypanosoma Brucei (cluster #1 Of 6), Other	Other	3000	0.43	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	755	0.48	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	440	0.49	Functional ≤ 10μM
Z50459-8-O	Leishmania Donovani (cluster #8 Of 8), Other	Other	2680	0.43	Functional ≤ 10μM
Z50466-2-O	Trypanosoma Cruzi (cluster #2 Of 8), Other	Other	220	0.52	Functional ≤ 10μM
Z50725-7-O	Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other	Other	600	0.48	Functional ≤ 10μM
Z80291-2-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other	Other	1500	0.45	Functional ≤ 10μM
Z80695-2-O	BE (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	1280	0.46	Functional ≤ 10μM
Z81240-1-O	MAC15A (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	3950	0.42	Functional ≤ 10μM
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	1050	0.47	ADME/T ≤ 10μM
Z81057-4-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 5), Other	Other	1180	0.46	ADME/T ≤ 10μM
Z81135-5-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other	Other	1120	0.46	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)	3.86	0.21	-16.41	0	2	0	17	232.286	0	↓ MOL2 SDF SMILES Flexibase

26641917

Analogs

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Vendors

Sigma Aldrich (Building Blocks)
- B8435|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50420-1-O	Trypanosoma Brucei Brucei (cluster #1 Of 7), Other	Other	2	0.25	Functional ≤ 10μM
Z50422-3-O	Entamoeba Histolytica (cluster #3 Of 5), Other	Other	5000	0.15	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	8	0.24	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	16	0.23	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 4), Other	Other	1480	0.17	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)	8.49	15.51	-129.88	5	8	3	78	686.708	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.49	12.84	-32.97	3	8	1	76	684.692	12	↓ MOL2 SDF SMILES Flexibase

5008943

Analogs

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Popular Name: LS-90211 LS-90211

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Vendors

NCI Plated 2007
- 143102

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	1000	0.31	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	1000	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)	5.58	-4.71	-16.37	2	5	0	71	397.887	4	↓ 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

5361767

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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

1542123

Analogs

42455656
42455657

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And 3 More

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	0.57	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

2042639

Analogs

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Vendors

NCI Plated 2007
- 13716

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	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

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

4674079

Analogs

4115356

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And 5 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	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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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	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

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	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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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

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

71296697

Analogs

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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

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

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

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

898539

Analogs

6815

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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

1709130

Analogs

20013

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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	97	0.55	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	47	0.57	Functional ≤ 10μM
Z80291-2-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other	Other	64	0.56	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)	3.14	-2.4	-95.26	4	3	2	42	265.788	5	↓ MOL2 SDF SMILES Flexibase

26251015

Analogs

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Popular Name: Piperaquine Piperaquine

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102013-2-O	Plasmodium Malariae (cluster #2 Of 2), Other	Other	38	0.28	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	31	0.28	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	98	0.27	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	82	0.27	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.60	10.21	-76.51	2	6	2	41	537.539	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.60	9.81	-38.25	1	6	1	40	536.531	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.60	12.59	-154.37	3	6	3	42	538.547	6	↓ MOL2 SDF SMILES Flexibase

27558123

Analogs

36473909
36473910

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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	0.60	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	13	0.58	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)	3.12	7.88	-93.74	3	3	2	31	277.799	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	4.95	-7.11	1	3	0	28	275.783	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	7.49	-49.66	2	3	1	29	276.791	4	↓ MOL2 SDF SMILES Flexibase

1659854

Analogs

6815

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Vendors

NCI Plated 2007
- 168201
- 179207

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	70	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)	0.31	2.72	-36.82	0	5	1	40	364.421	4	↓ MOL2 SDF SMILES Flexibase

323854

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And 5 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	2300	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)	4.34	5.34	-32.32	3	3	1	46	271.727	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	4.92	-7.72	2	3	0	45	270.719	2	↓ MOL2 SDF SMILES Flexibase

5138662

Analogs

4809430

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Vendors

Chembo Pharma
- KB-234288

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	30	0.38	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	30	0.38	Functional ≤ 10μM
Z81072-6-O	Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other	Other	1000	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)	3.03	-8.58	-20.69	6	7	0	123	393.472	4	↓ MOL2 SDF SMILES Flexibase

12414057

Analogs

4520888

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Popular Name: Methylene Blue Methylene Blue

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Vendors

And 46 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GSHR-2-E	Glutathione Reductase (cluster #2 Of 3), Eukaryotic	Eukaryotes	6400	0.36	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	5	0.58	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	7	0.57	Functional ≤ 10μM
Z80136-1-O	FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	1100	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)	0.09	8.07	-21.27	0	3	1	19	284.408	1	↓ MOL2 SDF SMILES Flexibase

13816309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PQ401 PQ401

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IGF1R-1-E	Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8000	0.30	Binding ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	390	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)	4.66	6.69	-29.47	3	5	1	68	342.806	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	7.18	-28.99	3	5	1	64	342.806	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	6.8	-12.43	2	5	0	63	341.798	3	↓ MOL2 SDF SMILES Flexibase

8579986

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

NCI Plated 2007
- 3616

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	90	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)	4.66	-0.51	-83.16	3	3	2	30	319.88	6	↓ MOL2 SDF SMILES Flexibase

56950

Analogs

586523
3881680
4245608
4806203
5817037

Draw Identity 99% 90% 80% 70%

Popular Name: LS-53782 LS-53782

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Vendors

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	56	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	8.2	-42.22	2	3	1	38	295.406	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	8.64	-90.26	3	3	2	39	296.414	3	↓ MOL2 SDF SMILES Flexibase

56538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DAPI DAPI

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Vendors

And 7 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	3	0.57	Functional ≤ 10μM
Z50725-7-O	Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other	Other	18	0.52	Functional ≤ 10μM
Z81135-5-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other	Other	860	0.40	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)	0.58	3.85	-76.3	9	5	2	119	279.347	3	↓ MOL2 SDF SMILES Flexibase

33836455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NOSTOCARBOLINE NOSTOCARBOLINE

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Vendors

Molport BB
- MolPort-003-983-847

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	194	0.63	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)	-1.39	7.42	-33.48	1	2	1	20	217.679	0	↓ MOL2 SDF SMILES Flexibase

3874030

Analogs

3881680
4245608
4806203
5817037
6492943

Draw Identity 99% 90% 80% 70%

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Vendors

And 2 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	91	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)	3.03	-0.78	-43.76	2	3	1	37	295.406	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	-0.68	-90.69	3	3	2	38	296.414	3	↓ MOL2 SDF SMILES Flexibase

1583636

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 357789

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103205-3-O	A431 (cluster #3 Of 4), Other	Other	340	0.50	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	440	0.49	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	440	0.49	Functional ≤ 10μM
Z50466-2-O	Trypanosoma Cruzi (cluster #2 Of 8), Other	Other	1300	0.46	Functional ≤ 10μM
Z80120-4-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #4 Of 5), Other	Other	1440	0.45	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	550	0.49	Functional ≤ 10μM
Z81135-3-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 4), Other	Other	8100	0.40	Functional ≤ 10μM
Z81225-2-O	M109 (Lung Carcinoma Cells) (cluster #2 Of 2), Other	Other	1000	0.47	Functional ≤ 10μM
Z81240-1-O	MAC15A (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	9650	0.39	Functional ≤ 10μM
Z100094-1-O	MLF (Lung Fibroblast Cells) (cluster #1 Of 1), Other	Other	4900	0.41	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)	0.42	8.58	-23.57	1	2	1	20	233.294	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50426-9-O
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z50426-9-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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Embed Link to Results

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