ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	5.8	-13.43	3	5	0	78	349.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	4.95	-54.91	2	5	-1	81	348.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	4.56	-34.7	4	5	1	80	350.423	4	↓ MOL2 SDF SMILES Flexibase

1035331

Analogs

4245717
6603353

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Popular Name: Ribavirin Ribavirin

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And 31 More

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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	7000	0.42	Functional ≤ 10μM
Z100811-1-O	Influenza A Virus (H5N1) (cluster #1 Of 1), Other	Other	9400	0.41	Functional ≤ 10μM
Z101822-1-O	H3N2 Subtype (cluster #1 Of 2), Other	Other	9000	0.42	Functional ≤ 10μM
Z50142-1-O	Influenza A Virus (A/PR/8/34(H1N1)) (cluster #1 Of 2), Other	Other	9700	0.41	Functional ≤ 10μM
Z50523-1-O	Influenza B Virus (cluster #1 Of 1), Other	Other	9000	0.42	Functional ≤ 10μM
Z50525-1-O	Tacaribe Virus (cluster #1 Of 1), Other	Other	10000	0.41	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	8300	0.42	Functional ≤ 10μM
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	10000	0.41	Functional ≤ 10μM
Z50641-1-O	West Nile Virus (cluster #1 Of 2), Other	Other	1100	0.49	Functional ≤ 10μM
Z50651-1-O	Vesicular Stomatitis Virus (cluster #1 Of 2), Other	Other	10000	0.41	Functional ≤ 10μM
Z50652-1-O	Influenza A Virus (cluster #1 Of 4), Other	Other	9800	0.41	Functional ≤ 10μM
Z50678-2-O	Respiratory Syncytial Virus (cluster #2 Of 2), Other	Other	7000	0.42	Functional ≤ 10μM
Z80040-1-O	BHK-21 (Kidney Cells) (cluster #1 Of 1), Other	Other	1100	0.49	Functional ≤ 10μM
Z80249-1-O	MDCK (Kidney Cells) (cluster #1 Of 2), Other	Other	4900	0.44	Functional ≤ 10μM
Z80285-1-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other	Other	5700	0.43	Functional ≤ 10μM
Z80823-1-O	E6SM (Embryonic Skin-muscle Fibroblast Cells) (cluster #1 Of 1), Other	Other	5	0.68	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	1500	0.48	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)	-2.77	-8.13	-17.41	5	9	0	144	244.207	3	↓ MOL2 SDF SMILES Flexibase

4541715

Analogs

4541724
4541726
4542544
4542545
4542550

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50641-2-O	West Nile Virus (cluster #2 Of 2), Other	Other	8000	0.26	Functional ≤ 10μM
Z80040-1-O	BHK-21 (Kidney Cells) (cluster #1 Of 1), Other	Other	8000	0.26	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.76	0.9	-84.22	2	3	2	21	361.533	3	↓ MOL2 SDF SMILES Flexibase

14253608

Analogs

13840506
13840508
14140466

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
B5THE3-1-E	Sucrase-isomaltase (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.45	Binding ≤ 10μM
CEGT-1-E	Ceramide Glucosyltransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
GBA2-1-E	Beta-glucosidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.57	Binding ≤ 10μM
GLCM-2-E	Glucosylceramidase (cluster #2 Of 2), Eukaryotic	Eukaryotes	660	0.43	Binding ≤ 10μM
LYAG-1-E	Alpha-glucosidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	8000	0.36	Binding ≤ 10μM
Z50641-1-O	West Nile Virus (cluster #1 Of 2), Other	Other	4000	0.38	Functional ≤ 10μM
Z50676-2-O	Dengue Virus (cluster #2 Of 2), 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)	1.81	-0.83	-36.18	5	5	1	85	290.424	9	↓ MOL2 SDF SMILES Flexibase

17108299

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

NCI Plated 2007
- 298213

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50640-1-O	Japanese Encephalitis Virus (cluster #1 Of 1), Other	Other	7000	0.25	Functional ≤ 10μM
Z50641-1-O	West Nile Virus (cluster #1 Of 2), Other	Other	700	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)	5.53	13.18	-17.31	0	5	0	53	439.587	5	↓ MOL2 SDF SMILES Flexibase

1078595

Analogs

4342821
4342824
4342826

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Popular Name: 6-AZAURIDINE 6-AZAURIDINE

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And 20 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50641-1-O	West Nile Virus (cluster #1 Of 2), Other	Other	1200	0.49	Functional ≤ 10μM
Z50678-2-O	Respiratory Syncytial Virus (cluster #2 Of 2), Other	Other	1200	0.49	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)	-2.30	-9.02	-17.18	4	9	0	138	245.191	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.84	-11.7	-53.51	3	9	-1	141	244.183	2	↓ MOL2 SDF SMILES Flexibase

1758

Analogs

2014826

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And 44 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH1-1-E	Inosine-5'-monophosphate Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	55	0.44	Binding ≤ 10μM
IMDH2-1-E	Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.50	Binding ≤ 10μM
Z101767-1-O	Dengue Virus 2 (cluster #1 Of 1), Other	Other	5700	0.32	Functional ≤ 10μM
Z50442-2-O	Candida Albicans (cluster #2 Of 4), Other	Other	8000	0.31	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	58	0.44	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	1000	0.37	Functional ≤ 10μM
Z50599-1-O	Cowpox Virus (cluster #1 Of 1), Other	Other	3200	0.33	Functional ≤ 10μM
Z50641-2-O	West Nile Virus (cluster #2 Of 2), Other	Other	80	0.43	Functional ≤ 10μM
Z50678-1-O	Respiratory Syncytial Virus (cluster #1 Of 2), Other	Other	600	0.38	Functional ≤ 10μM
Z80040-1-O	BHK-21 (Kidney Cells) (cluster #1 Of 1), Other	Other	40	0.45	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	900	0.37	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	80	0.43	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	200	0.41	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	500	0.38	Functional ≤ 10μM
Z80401-1-O	PSN1 (cluster #1 Of 2), Other	Other	700	0.37	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	80	0.43	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	400	0.39	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	900	0.37	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	99	0.43	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	128	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)	2.63	7.03	-53.53	1	6	-1	96	319.333	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.8	-109.76	0	6	-2	99	318.325	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	5.05	-14.55	2	6	0	93	320.341	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z50641
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 'Z50641' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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