ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	3	0.57	Functional ≤ 10μM
Z50725-7-O	Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other	Other	18	0.52	Functional ≤ 10μM
Z81135-5-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other	Other	860	0.40	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)	0.58	3.85	-76.3	9	5	2	119	279.347	3	↓ MOL2 SDF SMILES Flexibase

19855813

Analogs

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Vendors

Vitas-M
- STK095131
eMolecules
- 1307449
Asinex
- BAS01095099
IBScreen
- STOCK1S-34951
Innovapharm
- STT-00156005

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50466-2-O	Trypanosoma Cruzi (cluster #2 Of 8), Other	Other	6000	0.32	Functional ≤ 10μM
Z50600-1-O	Vaccinia Virus (cluster #1 Of 2), Other	Other	5300	0.32	Functional ≤ 10μM
Z50725-7-O	Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), 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)	4.32	12.63	-36.95	2	5	1	64	310.425	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	12.49	-16.64	2	5	0	64	309.417	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	12.63	-13.25	2	5	0	64	309.417	2	↓ MOL2 SDF SMILES Flexibase

898100

Analogs

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Popular Name: CHEBI:42177 CHEBI:42177

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Vendors

Sigma Aldrich (Building Blocks)
- C7124|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418-1-O	Trypanosoma Brucei (cluster #1 Of 6), Other	Other	3000	0.43	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	755	0.48	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	440	0.49	Functional ≤ 10μM
Z50459-8-O	Leishmania Donovani (cluster #8 Of 8), Other	Other	2680	0.43	Functional ≤ 10μM
Z50466-2-O	Trypanosoma Cruzi (cluster #2 Of 8), Other	Other	220	0.52	Functional ≤ 10μM
Z50725-7-O	Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other	Other	600	0.48	Functional ≤ 10μM
Z80291-2-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other	Other	1500	0.45	Functional ≤ 10μM
Z80695-2-O	BE (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	1280	0.46	Functional ≤ 10μM
Z81240-1-O	MAC15A (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	3950	0.42	Functional ≤ 10μM
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	1050	0.47	ADME/T ≤ 10μM
Z81057-4-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 5), Other	Other	1180	0.46	ADME/T ≤ 10μM
Z81135-5-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other	Other	1120	0.46	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)	3.86	0.21	-16.41	0	2	0	17	232.286	0	↓ MOL2 SDF SMILES Flexibase

35363555

Analogs

40148797

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Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50725-7-O	Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other	Other	200	0.32	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	9000	0.24	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	13.94	-104.23	4	5	2	60	435.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	11.72	-34.26	3	5	1	58	434.391	6	↓ MOL2 SDF SMILES Flexibase

35363556

Analogs

40148797

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Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50725-7-O	Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other	Other	200	0.32	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	9000	0.24	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	13.98	-106.76	4	5	2	60	435.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	11.77	-35.34	3	5	1	58	434.391	6	↓ MOL2 SDF SMILES Flexibase

8430641

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50725-7-O	Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other	Other	1300	0.20	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)	-2.08	22.46	-69.21	4	8	2	88	562.718	13	↓ MOL2 SDF SMILES Flexibase

33676151

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYTR-1-E	Trypanothione Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	9000	0.26	Binding ≤ 10μM
Z50725-7-O	Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other	Other	600	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)	0.25	14.93	-97.93	3	5	2	49	366.509	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.25	12.72	-28.22	2	5	1	47	365.501	7	↓ MOL2 SDF SMILES Flexibase

1616841

Analogs

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Popular Name: Fascaplysin Fascaplysin

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK4-2-E	Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic	Eukaryotes	550	0.42	Binding ≤ 10μM
CDK6-1-E	Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.36	Binding ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	184	0.45	Functional ≤ 10μM
Z50725-7-O	Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other	Other	630	0.41	Functional ≤ 10μM
Z80021-2-O	A498 (Renal Carcinoma Cells) (cluster #2 Of 5), Other	Other	5200	0.35	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	4900	0.35	Functional ≤ 10μM
Z80192-1-O	KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	4600	0.36	Functional ≤ 10μM
Z80214-1-O	M14 (Melanoma Cells) (cluster #1 Of 3), Other	Other	920	0.40	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	1500	0.39	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	9300	0.34	Functional ≤ 10μM
Z80488-1-O	SK-MEL-5 (Melanoma Cells) (cluster #1 Of 3), Other	Other	2000	0.38	Functional ≤ 10μM
Z80498-1-O	SN12C (Renal Carcinoma Cells) (cluster #1 Of 3), Other	Other	4200	0.36	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	3600	0.36	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4200	0.36	Functional ≤ 10μM
Z80889-1-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	5000	0.35	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	600	0.41	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	4200	0.36	Functional ≤ 10μM
Z81245-3-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #3 Of 6), Other	Other	560	0.42	Functional ≤ 10μM
Z81246-2-O	MDA-N (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	560	0.42	Functional ≤ 10μM
Z81248-1-O	Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other	Other	360	0.43	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	9600	0.33	Functional ≤ 10μM
Z81281-2-O	NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 5), Other	Other	4500	0.36	Functional ≤ 10μM
Z81283-1-O	NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	4500	0.36	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	3700	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)	0.28	0.73	-32.06	1	3	1	36	271.299	0	↓ MOL2 SDF SMILES Flexibase

17163125

Analogs

4521067

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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
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	5	0.48	Functional ≤ 10μM
Z50459-8-O	Leishmania Donovani (cluster #8 Of 8), Other	Other	214	0.39	Functional ≤ 10μM
Z50466-2-O	Trypanosoma Cruzi (cluster #2 Of 8), Other	Other	36	0.43	Functional ≤ 10μM
Z50725-7-O	Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other	Other	228	0.39	Functional ≤ 10μM
Z81135-5-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other	Other	6700	0.30	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)	1.82	11.31	-9.05	0	4	0	31	324.448	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.96	10.23	-19.87	0	4	1	32	324.448	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50725-7-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 'Z50725-7-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50725-7-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": "Z50725-7-O",        
        "target.type": "F10"        

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