ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

5834731

Analogs

5834799
39291122
39291124
39291184
39291186

Draw Identity 99% 90% 80% 70%

Popular Name: LS-187485 LS-187485

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3021	0.30	Binding ≤ 10μM
Z80066-1-O	CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other	Other	3020	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)	2.96	-3.06	-47.75	4	5	1	83	358.458	11	↓ MOL2 SDF SMILES Flexibase

5834799

Analogs

39291122
39291124
39291184
39291186
5834731

Draw Identity 99% 90% 80% 70%

Popular Name: LS-187485 LS-187485

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3021	0.30	Binding ≤ 10μM
Z80066-1-O	CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other	Other	3020	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)	2.96	-3.11	-47.8	4	5	1	83	358.458	11	↓ MOL2 SDF SMILES Flexibase

20419503

Analogs

4193716
4193717

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2087	0.29	Binding ≤ 10μM
Z80066-1-O	CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other	Other	3840	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)	2.98	6.31	-14.31	1	5	0	53	372.44	7	↓ MOL2 SDF SMILES Flexibase

20419505

Analogs

4193716
4193717

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2087	0.29	Binding ≤ 10μM
Z80066-1-O	CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other	Other	3840	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)	2.98	6.39	-14.34	1	5	0	53	372.44	7	↓ MOL2 SDF SMILES Flexibase

5009792

Analogs

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	599	0.32	Binding ≤ 10μM
Z80066-1-O	CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other	Other	680	0.32	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)	4.08	0.34	-41.38	2	4	1	50	368.497	9	↓ MOL2 SDF SMILES Flexibase

5009799

Analogs

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	599	0.32	Binding ≤ 10μM
Z80066-1-O	CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other	Other	680	0.32	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)	4.08	0.3	-41.44	2	4	1	50	368.497	9	↓ MOL2 SDF SMILES Flexibase

1530759

Analogs

1530760
3644929

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Vendors

And 30 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	800	0.34	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4200	0.30	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	320	0.36	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	316	0.36	Functional ≤ 10μM
Z80066-1-O	CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other	Other	1080	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)	3.46	9.64	-45.96	3	4	1	63	342.459	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	8.3	-12.17	2	4	0	59	341.451	11	↓ MOL2 SDF SMILES Flexibase

1530760

Analogs

3644929
1530759

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 30 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	800	0.34	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4200	0.30	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	320	0.36	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	316	0.36	Functional ≤ 10μM
Z80066-1-O	CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other	Other	1080	0.33	Functional ≤ 10μM
Z80083-1-O	CEM-VCR 1000 (cluster #1 Of 1), Other	Other	260	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)	3.46	9.61	-45.97	3	4	1	63	342.459	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	8.19	-12.18	2	4	0	59	341.451	11	↓ MOL2 SDF SMILES Flexibase

5010107

Analogs

39291113
39291115
3644929

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	907	0.33	Binding ≤ 10μM
Z80066-1-O	CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other	Other	910	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)	3.93	11.16	-40.57	2	4	1	51	356.486	11	↓ MOL2 SDF SMILES Flexibase

5010110

Analogs

39291113
39291115
3644929

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	907	0.33	Binding ≤ 10μM
Z80066-1-O	CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other	Other	910	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)	3.93	11.46	-40.09	2	4	1	51	356.486	11	↓ MOL2 SDF SMILES Flexibase

12653742

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3645	0.28	Binding ≤ 10μM
Z80066-1-O	CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other	Other	3750	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)	3.02	7.57	-13.1	1	5	0	59	369.461	9	↓ MOL2 SDF SMILES Flexibase

12653745

Analogs

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3645	0.28	Binding ≤ 10μM
Z80066-1-O	CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other	Other	3750	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)	3.02	7.51	-12.97	1	5	0	59	369.461	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z80066-1-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 'Z80066-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z80066-1-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": "Z80066-1-O",        
        "target.type": "F10"        

    });
</script>