ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	9000	0.39	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.40	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.40	Binding ≤ 10μM
Z81047-1-O	Human T-cell Line (cluster #1 Of 2), Other	Other	1000	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)	0.82	0.22	-59.92	3	5	0	85	272.37	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	-1.07	-41.57	2	5	-1	80	271.362	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	0.05	-49.18	4	5	1	83	273.378	6	↓ MOL2 SDF SMILES Flexibase

49552142

Analogs

Draw Identity 99% 90% 80% 70%

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
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	9000	0.39	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.40	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.40	Binding ≤ 10μM
Z81047-1-O	Human T-cell Line (cluster #1 Of 2), Other	Other	1000	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
Hi High (pH 8-9.5)	0.82	-0.91	-41.79	2	5	-1	80	271.362	6	↓ MOL2 SDF SMILES Flexibase

537805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Glyburide Glyburide

Find On: PubMed — Wikipedia — Google

Vendors

And 38 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-2-B	Beta-lactamase (cluster #2 Of 6), Bacterial	Bacteria	49	0.31	Binding ≤ 10μM
ABCC8-1-E	Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.36	Binding ≤ 10μM
ABCC9-1-E	Sulfonylurea Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
CTRA-3-E	Alpha-chymotrypsin (cluster #3 Of 4), Eukaryotic	Eukaryotes	8	0.34	Binding ≤ 10μM
IRK11-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.36	Binding ≤ 10μM
IRK8-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
KCND3-1-E	Voltage-gated Potassium Channel Subunit Kv4.3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
MDHM-1-E	Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	8	0.34	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2	0.37	Functional ≤ 10μM
Z81047-1-O	Human T-cell Line (cluster #1 Of 2), Other	Other	1000	0.25	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)	4.40	5.51	-67.24	2	8	-1	120	493.005	9	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.40	4.95	-23.65	3	8	0	117	494.013	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.77	7.45	-21.59	3	8	0	114	494.013	8	↓ MOL2 SDF SMILES Flexibase

49583080

Analogs

596731

Draw Identity 99% 90% 80% 70%

Popular Name: DOFETILIDE DOFETILIDE

Find On: PubMed — Wikipedia — Google

Vendors

And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	15	0.38	Functional ≤ 10μM
Z81047-1-O	Human T-cell Line (cluster #1 Of 2), Other	Other	1000	0.29	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)	2.29	4.15	-93.41	1	8	-1	110	440.567	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	1.81	-92.36	0	8	-2	109	439.559	11	↓ MOL2 SDF SMILES Flexibase

8035458

Analogs

34225154
34452216

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
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	150	0.42	Binding ≤ 10μM
Z81047-1-O	Human T-cell Line (cluster #1 Of 2), Other	Other	1000	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)	3.34	4.67	-33.06	0	1	1	0	338.987	13	↓ MOL2 SDF SMILES Flexibase

3798289

Analogs

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
KCNA3-3-E	Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	200	0.29	Binding ≤ 10μM
KCNA3-1-E	Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	280	0.29	Functional ≤ 10μM
Z81047-1-O	Human T-cell Line (cluster #1 Of 2), Other	Other	400	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)	6.66	2.29	-42.03	1	3	1	22	430.612	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z81047-1-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 'Z81047-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z81047-1-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": "Z81047-1-O",        
        "target.type": "F10"        

    });
</script>