ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102116-1-O	Toxoplasma Gondii RH (cluster #1 Of 2), Other	Other	9700	0.35	Functional ≤ 10μM
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	190	0.47	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)	4.81	8.89	-6.58	1	7	0	104	281.312	6	↓ MOL2 SDF SMILES Flexibase

5139155

Analogs

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Popular Name: Fluchloralin Fluchloralin

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102116-1-O	Toxoplasma Gondii RH (cluster #1 Of 2), Other	Other	8000	0.31	Functional ≤ 10μM
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	1810	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)	4.19	4.25	-4.41	0	7	0	94	355.7	8	↓ MOL2 SDF SMILES Flexibase

5139146

Analogs

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Popular Name: nitralin nitralin

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Vendors

Tractus
- TRA0063121

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102116-1-O	Toxoplasma Gondii RH (cluster #1 Of 2), Other	Other	500	0.38	Functional ≤ 10μM
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	4500	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)	2.44	-0.94	-12.78	0	9	0	129	345.377	8	↓ MOL2 SDF SMILES Flexibase

3956788

Analogs

5378904

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Popular Name: Nitazoxanide Nitazoxanide

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And 23 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50422-1-O	Entamoeba Histolytica (cluster #1 Of 5), Other	Other	504	0.42	Functional ≤ 10μM
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	3800	0.36	Functional ≤ 10μM
Z50461-2-O	Leishmania Mexicana (cluster #2 Of 3), Other	Other	6180	0.35	Functional ≤ 10μM
Z50467-1-O	Trichomonas Vaginalis (cluster #1 Of 3), Other	Other	68	0.48	Functional ≤ 10μM
Z50468-1-O	Giardia Intestinalis (cluster #1 Of 4), Other	Other	1214	0.39	Functional ≤ 10μM
Z50473-1-O	Plasmodium Berghei (cluster #1 Of 5), Other	Other	3890	0.36	Functional ≤ 10μM
Z50606-1-O	Hepatitis B Virus (cluster #1 Of 3), Other	Other	590	0.42	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	7.98	-18.51	1	8	0	114	307.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	6.55	-43.57	0	8	-1	120	306.279	5	↓ MOL2 SDF SMILES Flexibase

304562

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	1300	0.41	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	-1.55	-12.53	2	4	0	70	333.137	1	↓ MOL2 SDF SMILES Flexibase

6627681

Analogs

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Popular Name: Trimethoprim Trimethoprim

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And 61 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	8000	0.34	Binding ≤ 10μM
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	500	0.42	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3620	0.36	Binding ≤ 10μM
B0BL08-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	10	0.53	Binding ≤ 10μM
DYR-1-B	Dihydrofolate Reductase (cluster #1 Of 4), Bacterial	Bacteria	2700	0.37	Binding ≤ 10μM
DYR1-1-B	Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial	Bacteria	20	0.51	Binding ≤ 10μM
O30463-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	300	0.43	Binding ≤ 10μM
DYR-1-F	Dihydrofolate Reductase (cluster #1 Of 1), Fungal	Fungi	152	0.45	Binding ≤ 10μM
Z50339-1-O	Pneumocystis Carinii (cluster #1 Of 2), Other	Other	0	0.00	Functional ≤ 10μM
Z50362-1-O	Lactobacillus Casei (cluster #1 Of 1), Other	Other	103	0.47	Functional ≤ 10μM
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	4000	0.36	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	9309	0.34	Functional ≤ 10μM
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	0	0.00	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)	1.00	4.4	-13.71	4	7	0	106	290.323	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.89	-42.71	5	7	1	107	291.331	5	↓ MOL2 SDF SMILES Flexibase

5733096

Analogs

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Popular Name: Oryzalin Oryzalin

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102116-1-O	Toxoplasma Gondii RH (cluster #1 Of 2), Other	Other	5500	0.32	Functional ≤ 10μM
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	800	0.37	Functional ≤ 10μM
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	250	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)	2.27	5.39	-10.97	2	10	0	155	346.365	8	↓ MOL2 SDF SMILES Flexibase

3873953

Analogs

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Popular Name: Trifluralin Trifluralin

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And 15 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TBA1A-1-E	Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	1320	0.36	Binding ≤ 10μM
Z102116-1-O	Toxoplasma Gondii RH (cluster #1 Of 2), Other	Other	5300	0.32	Functional ≤ 10μM
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	750	0.37	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	2900	0.34	Functional ≤ 10μM
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	650	0.38	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)	4.47	11.44	-4.17	0	7	0	95	335.282	8	↓ MOL2 SDF SMILES Flexibase

1023827

Analogs

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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
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	0	0.00	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)	1.33	3.61	-8.43	4	5	0	87	204.233	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	-1.73	-23.09	5	5	1	88	205.241	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	3.96	-24.42	5	5	1	88	205.241	2	↓ MOL2 SDF SMILES Flexibase

2567180

Analogs

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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
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	3000	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)	0.96	-3.5	-8.93	4	5	0	87	190.206	1	↓ 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

Parameters Provided:

annotation.name = Z50424
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 'Z50424' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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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', {
        "annotation.name": "Z50424"        

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