ZINC 12

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

67162

Analogs

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Activity (Go SEA)

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	1400	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)	3.66	-4.93	-11.42	3	5	0	78	349.415	4	↓ MOL2 SDF SMILES Flexibase

67169

Analogs

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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	1400	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)	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

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

Parameters Provided:

target.name = Z50641-2-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 'Z50641-2-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>
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        "target.name": "Z50641-2-O",        
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