ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

5649661

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

AKOS (make-on-demand)
- AKOS002597609

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
3BHS1-2-E	3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic	Eukaryotes	20	0.38	Binding ≤ 10μM
3BHS2-1-E	3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.38	Binding ≤ 10μM
S5A1-2-E	Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
S5A1-2-E	Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	10	0.40	Binding ≤ 10μM
S5A1-2-E	Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	11	0.40	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.41	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.40	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	11	0.40	Binding ≤ 10μM
ANDR-2-E	Androgen Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	463	0.32	Functional ≤ 10μM
ANDR-2-E	Androgen Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	2800	0.28	Functional ≤ 10μM
Z80453-1-O	SC-3 (cluster #1 Of 2), Other	Other	463	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)	4.07	1.74	-12.57	0	4	0	40	388.596	3	↓ MOL2 SDF SMILES Flexibase

5649664

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

AKOS (make-on-demand)
- AKOS002597609

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
3BHS1-2-E	3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic	Eukaryotes	20	0.38	Binding ≤ 10μM
3BHS2-1-E	3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.38	Binding ≤ 10μM
S5A1-2-E	Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
S5A1-2-E	Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	10	0.40	Binding ≤ 10μM
S5A1-2-E	Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	11	0.40	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.41	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.40	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	11	0.40	Binding ≤ 10μM
ANDR-2-E	Androgen Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	463	0.32	Functional ≤ 10μM
ANDR-2-E	Androgen Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	2800	0.28	Functional ≤ 10μM
Z80453-1-O	SC-3 (cluster #1 Of 2), Other	Other	463	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)	4.07	1.63	-12.67	0	4	0	40	388.596	3	↓ MOL2 SDF SMILES Flexibase

3796232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Epristeride Epristeride

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
3BHS1-2-E	3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
3BHS2-1-E	3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
3BHS7-1-E	3-beta-hydroxysteroid Dehydrogenase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.35	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.36	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.35	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)	4.81	0.69	-56.55	1	4	-1	69	398.567	3	↓ MOL2 SDF SMILES Flexibase

29345122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Epristeride Epristeride

Find On: PubMed — Wikipedia — Google

Vendors

APIChem
- AC-3445
ChemMol
- 30104986

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
3BHS1-2-E	3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
3BHS2-1-E	3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
3BHS7-1-E	3-beta-hydroxysteroid Dehydrogenase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.35	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.35	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)	4.81	11.08	-58.08	1	4	-1	69	398.567	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.81	9.97	-11.8	2	4	0	66	399.575	3	↓ MOL2 SDF SMILES Flexibase

34307313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Epristeride Epristeride

Find On: PubMed — Wikipedia — Google

Vendors

APIChem
- AC-3445
ChemMol
- 30104986

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
3BHS1-2-E	3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type I (cluster #2 Of 2), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
3BHS2-1-E	3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
3BHS7-1-E	3-beta-hydroxysteroid Dehydrogenase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.35	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.35	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)	4.81	11.9	-54.89	1	4	-1	69	398.567	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.81	9.92	-9.04	2	4	0	66	399.575	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = 3BHS1-2-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 '3BHS1-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=3BHS1-2-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": "3BHS1-2-E",        
        "target.type": "B10"        

    });
</script>