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

13678052

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.49	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	175	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	37.6	0.49	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	175	0.45	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	7.8	0.54	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	37.6	0.49	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	175	0.45	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	7.8	0.54	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)	4.76	11.35	-41.09	1	2	1	14	284.423	5	↓ MOL2 SDF SMILES Flexibase

13678054

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.51	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	2	0.55	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	86	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	11.1	0.51	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	86.2	0.45	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.83	0.56	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	11.1	0.51	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	86.2	0.45	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.83	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)	5.09	11.52	-40.22	1	2	1	14	298.45	5	↓ MOL2 SDF SMILES Flexibase

13678056

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	47	0.47	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	104	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	46.5	0.47	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	104	0.44	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	7.05	0.52	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	46.5	0.47	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	104	0.44	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	7.05	0.52	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)	5.09	11.73	-39.45	1	2	1	14	298.45	5	↓ MOL2 SDF SMILES Flexibase

13678058

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.49	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	60	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	19.3	0.49	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	60.2	0.46	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.35	0.56	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	19.3	0.49	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	60.2	0.46	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.35	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)	5.01	11.84	-41.71	1	2	1	14	298.45	5	↓ MOL2 SDF SMILES Flexibase

13678060

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.54	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.54	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	59	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	3.41	0.54	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	59.3	0.46	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	3.32	0.54	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	3.41	0.54	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	59.3	0.46	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	3.32	0.54	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)	5.01	11.94	-41.53	1	2	1	14	298.45	5	↓ MOL2 SDF SMILES Flexibase

13678062

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.49	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	2	0.55	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	39	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	19.5	0.49	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	38.9	0.47	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.5	0.56	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	19.5	0.49	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	38.9	0.47	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.5	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)	5.01	11.96	-42.04	1	2	1	14	298.45	5	↓ MOL2 SDF SMILES Flexibase

13678063

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.48	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1060	0.36	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	94	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	14.9	0.48	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	94	0.43	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	14.9	0.48	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	94	0.43	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1060	0.36	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)	5.57	11.87	-38.44	1	2	1	14	312.477	5	↓ MOL2 SDF SMILES Flexibase

13678065

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	238	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	8.71	0.49	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	238	0.40	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	0.35	0.58	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	8.71	0.49	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	238	0.40	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	0.35	0.58	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)	5.42	12.16	-41.97	1	2	1	14	312.477	5	↓ MOL2 SDF SMILES Flexibase

13678067

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	26	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	9.04	0.49	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	26.3	0.46	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.47	0.54	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	9.04	0.49	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	26.3	0.46	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.47	0.54	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)	5.42	12.16	-42.71	1	2	1	14	312.477	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223907
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 223907 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=223907&filter.purchasability=annotated

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', {
        "ring.id": "223907"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results