ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-4-E	Androgen Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	11	0.38	Binding ≤ 10μM
ANDR-4-E	Androgen Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	670	0.30	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	7200	0.25	Binding ≤ 10μM
Q5EM59-1-E	Androgen Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.29	Binding ≤ 10μM
ANDR-3-E	Androgen Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	270	0.32	Functional ≤ 10μM
ANDR-3-E	Androgen Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	890	0.29	Functional ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1819	0.28	Functional ≤ 10μM
Z80243-1-O	MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	173	0.33	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	870	0.29	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	1000	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)	2.15	4.05	-16.95	2	6	0	107	430.379	6	↓ MOL2 SDF SMILES Flexibase

897408

Analogs

538564

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Popular Name: BICALUTAMIDE BICALUTAMIDE

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And 30 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-4-E	Androgen Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	365	0.31	Binding ≤ 10μM
ANDR-4-E	Androgen Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	670	0.30	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	7200	0.25	Binding ≤ 10μM
Q5EM59-1-E	Androgen Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.29	Binding ≤ 10μM
ANDR-3-E	Androgen Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	890	0.29	Functional ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1819	0.28	Functional ≤ 10μM
Z80243-1-O	MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	173	0.33	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	1000	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)	2.15	4.04	-16.77	2	6	0	107	430.379	6	↓ MOL2 SDF SMILES Flexibase

26393493

Analogs

26393497
26393498
26393502

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Popular Name: VN124-1 VN124-1

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	845	0.29	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	300	0.31	Binding ≤ 10μM
Q5EM59-1-E	Androgen Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	845	0.29	Binding ≤ 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)	5.24	12.64	-9.73	1	3	0	38	388.555	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	13.07	-35.37	2	3	1	39	389.563	1	↓ MOL2 SDF SMILES Flexibase

26393497

Analogs

26393498
26393502
26393493

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Popular Name: VN124-1 VN124-1

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	845	0.29	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	300	0.31	Binding ≤ 10μM
Q5EM59-1-E	Androgen Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	845	0.29	Binding ≤ 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)	5.24	11.95	-9.3	1	3	0	38	388.555	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	12.38	-35.24	2	3	1	39	389.563	1	↓ MOL2 SDF SMILES Flexibase

26393498

Analogs

26393502
26393493
26393497

Draw Identity 99% 90% 80% 70%

Popular Name: VN124-1 VN124-1

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	845	0.29	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	300	0.31	Binding ≤ 10μM
Q5EM59-1-E	Androgen Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	845	0.29	Binding ≤ 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)	5.24	11.49	-9.4	1	3	0	38	388.555	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	11.93	-34.73	2	3	1	39	389.563	1	↓ MOL2 SDF SMILES Flexibase

26393502

Analogs

26393493
26393497
26393498

Draw Identity 99% 90% 80% 70%

Popular Name: VN124-1 VN124-1

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	845	0.29	Binding ≤ 10μM
CP17A-2-E	Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	300	0.31	Binding ≤ 10μM
Q5EM59-1-E	Androgen Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	845	0.29	Binding ≤ 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)	5.24	13.41	-11.1	1	3	0	38	388.555	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	13.84	-34.21	2	3	1	39	389.563	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Q5EM59-1-E
target.type = B10
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 'Q5EM59-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Q5EM59-1-E&target.type=B10&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": "Q5EM59-1-E",        
        "target.type": "B10"        

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