ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80064-8-O	CCRF-CEM (T-cell Leukemia) (cluster #8 Of 9), Other	Other	2000	0.50	Functional ≤ 10μM
Z80068-3-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #3 Of 5), Other	Other	1000	0.53	Functional ≤ 10μM
Z80295-8-O	MT4 (Lymphocytes) (cluster #8 Of 8), Other	Other	1200	0.52	Functional ≤ 10μM
Z80945-2-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #2 Of 4), Other	Other	1800	0.50	Functional ≤ 10μM
Z81247-5-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other	Other	2700	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)	2.05	2.88	-8.41	2	4	0	69	212.208	0	↓ MOL2 SDF SMILES Flexibase

6283449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BLAHone BLAHone

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Vendors

Chembo Pharma
- KB-246100

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80008-2-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other	Other	5000	0.39	Functional ≤ 10μM
Z80025-2-O	ACHN (Renal Adenocarcinoma Cells) (cluster #2 Of 3), Other	Other	3600	0.40	Functional ≤ 10μM
Z80068-3-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #3 Of 5), Other	Other	3600	0.40	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	3200	0.40	Functional ≤ 10μM
Z80285-3-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #3 Of 4), Other	Other	10000	0.37	Functional ≤ 10μM
Z80945-2-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #2 Of 4), Other	Other	1400	0.43	Functional ≤ 10μM
Z81020-7-O	HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other	Other	5200	0.39	Functional ≤ 10μM
Z81247-5-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other	Other	8200	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)	3.75	0.64	-10.62	0	3	0	43	247.253	0	↓ MOL2 SDF SMILES Flexibase

5607277

Analogs

6341237
6580460
6582608
6897880
7744413

Draw Identity 99% 90% 80% 70%

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Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	1500	0.29	Functional ≤ 10μM
Z80356-1-O	OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	9230	0.25	Functional ≤ 10μM
Z80472-1-O	SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other	Other	8550	0.25	Functional ≤ 10μM
Z80945-2-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #2 Of 4), Other	Other	7750	0.26	Functional ≤ 10μM
Z81201-1-O	HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	10000	0.25	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	6550	0.26	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)	3.07	3.84	-15.81	0	7	0	72	388.416	9	↓ MOL2 SDF SMILES Flexibase

4263261

Analogs

4367487
4917697
6639651
6641687
17195375

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Vendors

And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	4500	0.31	Functional ≤ 10μM
Z80945-2-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #2 Of 4), Other	Other	8620	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)	3.50	3.08	-13.32	0	5	0	54	328.364	7	↓ MOL2 SDF SMILES Flexibase

8322716

Analogs

4958293
5016575

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	3500	0.31	Functional ≤ 10μM
Z80945-2-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #2 Of 4), Other	Other	6010	0.29	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	7750	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)	2.78	1.47	-15.04	1	6	0	74	344.363	7	↓ MOL2 SDF SMILES Flexibase

5248719

Analogs

6475740
6641588
16407651

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TNR1A-1-E	Tumor Necrosis Factor Receptor R1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.33	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	1840	0.36	Functional ≤ 10μM
Z80356-1-O	OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	8900	0.32	Functional ≤ 10μM
Z80945-2-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #2 Of 4), Other	Other	7550	0.33	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	8770	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)	3.44	3.07	-10.62	0	4	0	44	298.338	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z80945-2-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 'Z80945-2-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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