ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-1-E	Androgen Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	26	0.53	Binding ≤ 10μM
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
ERR2-1-E	Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
GPER-1-E	G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.58	Binding ≤ 10μM
SHBG-1-E	Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.51	Binding ≤ 10μM
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.58	Functional ≤ 10μM
ERR2-1-E	Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.58	Functional ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	50	0.51	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.56	Functional ≤ 10μM
GPER-1-E	G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
ADO-2-E	Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic	Eukaryotes	3000	0.39	ADME/T ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1	0.63	Functional ≤ 10μM
Z80226-1-O	MCF7-2A (cluster #1 Of 1), Other	Other	0	0.00	Functional ≤ 10μM
Z80475-2-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other	Other	0	0.00	Functional ≤ 10μM
Z81068-1-O	Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other	Other	0	0.00	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	1	0.63	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)	3.43	4.8	-5.19	2	2	0	40	272.388	0	↓ MOL2 SDF SMILES Flexibase

6500184

Analogs

11592545
11592546
103270
490793

Draw Identity 99% 90% 80% 70%

Popular Name: Testosterone Testosterone

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Vendors

And 23 More

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	5	0.55	Binding ≤ 10μM
CP19A-2-E	Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.38	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.38	Binding ≤ 10μM
SGMR1-2-E	Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic	Eukaryotes	1200	0.39	Binding ≤ 10μM
SHBG-1-E	Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	14	0.52	Binding ≤ 10μM
ANDR-2-E	Androgen Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	3	0.57	Functional ≤ 10μM
CP3A4-3-E	Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic	Eukaryotes	10000	0.33	ADME/T ≤ 10μM
ERG2-1-F	C-8 Sterol Isomerase (cluster #1 Of 2), Fungal	Fungi	7760	0.34	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)	3.25	7.07	-7.05	1	2	0	37	288.431	0	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.99	5.16	-4.08	2	2	0	40	288.431	0	↓ MOL2 SDF SMILES Flexibase

4983565

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 627265

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SHBG-1-E	Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	950	0.38	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)	2.91	-3.02	-9.78	2	3	0	49	303.446	0	↓ MOL2 SDF SMILES Flexibase

3814420

Analogs

4214784
11677093
11677097
11677102
12496362

Draw Identity 99% 90% 80% 70%

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Vendors

And 2 More

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	2	0.58	Binding ≤ 10μM
SHBG-1-E	Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.56	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)	3.08	7.42	-8.24	1	2	0	37	284.399	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = SHBG-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 'SHBG-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=SHBG-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": "SHBG-1-E",        
        "target.type": "B10"        

    });
</script>