ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
XIAP-2-E	Inhibitor Of Apoptosis Protein 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4100	0.36	Binding ≤ 10μM
Z80039-2-O	BGC-823 (Stomach Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	1690	0.38	Functional ≤ 10μM
Z80390-8-O	PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other	Other	3700	0.36	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	1470	0.39	Functional ≤ 10μM
Z80697-2-O	Bel-7402 (Hepatoma Cells) (cluster #2 Of 3), Other	Other	1660	0.39	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	1790	0.38	Functional ≤ 10μM
Z81170-2-O	LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other	Other	5700	0.35	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)	4.62	8.42	-38.73	1	4	-1	77	293.383	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	11.56	-99.76	0	4	-2	80	292.375	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	8.33	-41.37	1	4	-1	77	293.383	10	↓ MOL2 SDF SMILES Flexibase

8234356

Analogs

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Find On: PubMed — Wikipedia — Google

Vendors

eMolecules
- 25722731
AnalytiCon Discovery NP
- NP-014981

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80039-2-O	BGC-823 (Stomach Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	1800	0.35	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	1760	0.35	Functional ≤ 10μM
Z80697-3-O	Bel-7402 (Hepatoma Cells) (cluster #3 Of 3), Other	Other	1860	0.35	Functional ≤ 10μM
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	1850	0.35	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)	7.84	9.96	-8.9	2	2	0	40	318.501	13	↓ MOL2 SDF SMILES Flexibase

38143715

Analogs

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Popular Name: Rapanone Rapanone

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80039-2-O	BGC-823 (Stomach Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	1890	0.35	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	1580	0.35	Functional ≤ 10μM
Z80697-2-O	Bel-7402 (Hepatoma Cells) (cluster #2 Of 3), Other	Other	1460	0.36	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	1820	0.35	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)	5.63	9.98	-38.69	1	4	-1	77	321.437	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.63	13.13	-99.71	0	4	-2	80	320.429	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.63	9.89	-41.32	1	4	-1	77	321.437	12	↓ MOL2 SDF SMILES Flexibase

44387328

Analogs

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Find On: PubMed — Wikipedia — Google

Vendors

eMolecules
- 44841620

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80039-2-O	BGC-823 (Stomach Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	1430	0.33	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	460	0.35	Functional ≤ 10μM
Z80697-3-O	Bel-7402 (Hepatoma Cells) (cluster #3 Of 3), Other	Other	1070	0.33	Functional ≤ 10μM
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	1060	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)	8.62	11.64	-5.14	2	2	0	40	346.555	15	↓ MOL2 SDF SMILES Flexibase

44386988

Analogs

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Find On: PubMed — Wikipedia — Google

Vendors

None

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80039-2-O	BGC-823 (Stomach Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	1830	0.32	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	1420	0.33	Functional ≤ 10μM
Z80697-2-O	Bel-7402 (Hepatoma Cells) (cluster #2 Of 3), Other	Other	1510	0.33	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	1860	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)	6.64	11.55	-38.65	1	4	-1	77	349.491	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.64	14.69	-99.63	0	4	-2	80	348.483	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.64	11.45	-41.3	1	4	-1	77	349.491	14	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z80039-2-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 'Z80039-2-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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