ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	3	0.60	Functional ≤ 10μM
Z80291-2-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other	Other	738	0.43	ADME/T ≤ 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)	2.60	-2.25	-11.18	2	4	0	49	284.388	6	↓ MOL2 SDF SMILES Flexibase

5492885

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	4580	0.53	Functional ≤ 10μM
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	11	0.80	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)	1.00	4.43	-11.02	2	4	0	49	208.29	4	↓ MOL2 SDF SMILES Flexibase

25228246

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	1	0.79	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)	1.68	5.86	-15.1	2	4	0	51	234.328	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.64	5.79	-9.97	2	4	0	49	234.328	6	↓ MOL2 SDF SMILES Flexibase

13638807

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	500	0.52	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	200	0.55	Functional ≤ 10μM
Z81331-6-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other	Other	4700	0.44	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	4.1	-12.45	4	4	0	71	245.307	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	4.73	-38.15	3	4	-1	75	244.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	4.88	-38.27	3	4	-1	73	244.299	3	↓ MOL2 SDF SMILES Flexibase

6296208

Analogs

6005731

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	2	0.81	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)	1.38	5.25	-10.43	2	4	0	49	222.317	5	↓ MOL2 SDF SMILES Flexibase

6514396

Analogs

17041027

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And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	3300	0.33	Functional ≤ 10μM
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	500	0.38	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	2000	0.35	Functional ≤ 10μM
Z81331-6-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other	Other	300	0.40	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)	4.42	8.52	-12.01	3	4	0	57	321.405	5	↓ MOL2 SDF SMILES Flexibase

2521986

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	500	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)	3.73	-4.22	-11.81	3	4	0	56	273.361	5	↓ MOL2 SDF SMILES Flexibase

45257688

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	500	0.44	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)	4.00	6.43	-11.44	3	4	0	57	285.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	7.21	-39.41	2	4	-1	59	284.364	6	↓ MOL2 SDF SMILES Flexibase

15227346

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	500	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)	3.36	5.07	-12.32	3	4	0	57	259.334	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.62	-57.89	2	4	-1	61	258.326	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	5.88	-39.22	2	4	-1	59	258.326	4	↓ MOL2 SDF SMILES Flexibase

5600917

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NCI Plated 2007
- 321200

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-10-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other	Other	50	0.49	Functional ≤ 10μM
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	50	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)	1.69	6.88	-12.91	2	5	0	62	297.387	7	↓ MOL2 SDF SMILES Flexibase

5772293

Analogs

1727131

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	5589	0.41	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)	1.84	-2.88	-11.72	3	4	0	63	256.334	4	↓ MOL2 SDF SMILES Flexibase

6092213

Analogs

8665373

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Popular Name: Triapine Triapine

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And 4 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	540	0.67	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)	0.53	0.54	-16.87	5	5	0	89	195.251	3	↓ MOL2 SDF SMILES Flexibase

1727135

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NCI Plated 2007
- 143169

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	2	0.64	Functional ≤ 10μM
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	4	0.62	Functional ≤ 10μM
Z80291-2-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other	Other	2321	0.42	ADME/T ≤ 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)	2.22	-2.35	-11.75	2	4	0	49	270.361	5	↓ MOL2 SDF SMILES Flexibase

3233586

Analogs

4964434

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	1470	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)	3.06	0.4	-15.1	1	4	0	54	301.349	4	↓ MOL2 SDF SMILES Flexibase

255891

Analogs

5760729

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	1000	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)	1.93	5.08	-18.75	1	4	0	54	225.251	3	↓ MOL2 SDF SMILES Flexibase

252722

Analogs

38199713

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), 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)	2.71	-1.48	-19.45	1	4	0	54	304.147	3	↓ MOL2 SDF SMILES Flexibase

4855012

Analogs

13111929
34639488

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	1000	0.53	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)	1.83	4.1	-17.82	1	4	0	54	231.28	3	↓ MOL2 SDF SMILES Flexibase

5389799

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NCI Plated 2007
- 291330

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	1	0.66	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)	2.06	-1.81	-10.62	2	4	0	49	270.361	5	↓ MOL2 SDF SMILES Flexibase

130832

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16970311

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	3230	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)	3.04	-1.46	-14.73	2	4	0	61	240.262	3	↓ MOL2 SDF SMILES Flexibase

3986690

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Sigma Aldrich (Building Blocks)
- SML0186|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-10-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other	Other	10	0.56	Functional ≤ 10μM
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	4	0.59	Functional ≤ 10μM
Z80491-1-O	SK-N-MC (Neuroepithelioma Cells) (cluster #1 Of 1), Other	Other	10	0.56	ADME/T ≤ 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)	1.29	7.28	-14.84	1	5	0	53	285.376	5	↓ MOL2 SDF SMILES Flexibase

40767064

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-10-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other	Other	2200	0.44	Functional ≤ 10μM
Z80491-3-O	SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other	Other	5200	0.41	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)	0.67	4.55	-14.18	3	5	0	76	257.322	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z80491-3-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 'Z80491-3-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z80491-3-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": "Z80491-3-O",        
        "target.type": "F10"        

    });
</script>