ZINC 12

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	1000	0.47	Functional ≤ 10μM
Z50678-1-O	Respiratory Syncytial Virus (cluster #1 Of 2), Other	Other	10000	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)	3.88	5.9	-7.36	3	3	0	55	278.142	1	↓ MOL2 SDF SMILES Flexibase

34236292

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Enamine BB Make on Demand
- BBV-44225101

Activity (Go SEA)

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	1000	0.40	Functional ≤ 10μM
Z101843-1-O	Human Coxsackievirus B2 (cluster #1 Of 3), Other	Other	7000	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)	4.47	7.35	-8.64	1	3	0	38	292.26	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	7.77	-32.1	2	3	1	39	293.268	3	↓ MOL2 SDF SMILES Flexibase

6117994

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 9 More

Activity (Go SEA)

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	2000	0.61	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)	2.37	5.4	-33.19	2	2	1	30	169.207	0	↓ MOL2 SDF SMILES Flexibase

13152576

Analogs

44138680

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 19 More

Activity (Go SEA)

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	1500	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)	2.56	5.64	-8.97	3	6	0	101	254.249	2	↓ MOL2 SDF SMILES Flexibase

1035331

Analogs

4245717
6603353

Draw Identity 99% 90% 80% 70%

Popular Name: Ribavirin Ribavirin

Find On: PubMed — Wikipedia — Google

Vendors

And 31 More

Activity (Go SEA)

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

33848621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-65042 LS-65042

Find On: PubMed — Wikipedia — Google

Vendors

Molport
- MolPort-003-719-797

Activity (Go SEA)

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	30	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)	4.23	10.04	-40.18	2	5	1	59	330.481	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	7.91	-9.14	1	5	0	58	329.473	8	↓ MOL2 SDF SMILES Flexibase

6556497

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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	580	0.62	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)	2.59	5.68	-32.85	2	2	1	30	183.234	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	5.29	-8.06	1	2	0	29	182.226	0	↓ MOL2 SDF SMILES Flexibase

6070238

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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	2200	0.57	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	5.97	-29.76	2	2	1	30	183.234	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.55	-6.67	1	2	0	29	182.226	0	↓ MOL2 SDF SMILES Flexibase

29062230

Analogs

43220701

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

EDASA Scientific
- BB0263155
Ambinter
- Amb22171201

Activity (Go SEA)

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	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)	2.80	6.01	-35.25	2	2	1	30	183.234	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	5.56	-7.58	1	2	0	29	182.226	0	↓ MOL2 SDF SMILES Flexibase

66039

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 24 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	1620	0.62	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	1620	0.62	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1620	0.62	Binding ≤ 10μM
I23O1-3-E	Indoleamine 2,3-dioxygenase 1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	120	0.75	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	1620	0.62	Binding ≤ 10μM
Z100497-1-O	Bovine Viral Diarrhea Virus (cluster #1 Of 3), Other	Other	8800	0.54	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)	2.37	5.41	-33.63	2	2	1	30	169.207	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	4.93	-6.31	1	2	0	29	168.199	0	↓ MOL2 SDF SMILES Flexibase

197762

Analogs

39221960

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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	10000	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)	2.45	5.73	-28.69	2	3	1	43	196.233	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	5.18	-10.79	1	3	0	42	195.225	1	↓ MOL2 SDF SMILES Flexibase

1622509

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 631706

Activity (Go SEA)

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

13560595

Analogs

22063174

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8-1-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 1), Viral	Viruses	130	0.46	Functional ≤ 10μM
Z100497-1-O	Bovine Viral Diarrhea Virus (cluster #1 Of 3), Other	Other	4000	0.36	Functional ≤ 10μM
Z101896-1-O	Mammalian Orthoreovirus 1 (cluster #1 Of 1), Other	Other	2400	0.37	Functional ≤ 10μM
Z50642-1-O	Yellow Fever Virus (cluster #1 Of 1), Other	Other	1800	0.38	Functional ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	130	0.46	Functional ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	3500	0.36	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)	-2.53	-4.49	-21.2	6	10	0	160	297.271	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z100497-1-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 'Z100497-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z100497-1-O&target.type=F10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "Z100497-1-O",        
        "target.type": "F10"        

    });
</script>