ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13678014

Analogs

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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	18	0.52	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.60	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	26	0.51	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	17.9	0.52	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	26.2	0.51	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.2	0.59	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	17.9	0.52	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	26.2	0.51	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.2	0.59	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)	4.20	11.41	-38.62	1	2	1	14	288.455	5	↓ MOL2 SDF SMILES Flexibase

13678016

Analogs

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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	18	0.52	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.60	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	26	0.51	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	17.9	0.52	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	26.2	0.51	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.2	0.59	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	17.9	0.52	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	26.2	0.51	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.2	0.59	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)	4.20	11.4	-38.52	1	2	1	14	288.455	5	↓ MOL2 SDF SMILES Flexibase

13678018

Analogs

34526939
34526940
34526943
34526944
5735779

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	5	0.53	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	31	0.48	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	5.34	0.53	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	31.4	0.48	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.78	0.56	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	5.34	0.53	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	31.4	0.48	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.78	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)	4.44	12.02	-39.5	1	2	1	14	302.482	5	↓ MOL2 SDF SMILES Flexibase

13678020

Analogs

34526939
34526940
34526943
34526944
5735779

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	5	0.53	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	31	0.48	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	5.34	0.53	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	31.4	0.48	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.78	0.56	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	5.34	0.53	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	31.4	0.48	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.78	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)	4.44	11.9	-39.7	1	2	1	14	302.482	5	↓ MOL2 SDF SMILES Flexibase

13678022

Analogs

Draw Identity 99% 90% 80% 70%

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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	16	0.47	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	178	0.41	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	115	0.42	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	16.4	0.47	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	115	0.42	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	178	0.41	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	16.4	0.47	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	115	0.42	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	178	0.41	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	12.01	-36.19	1	2	1	14	316.509	5	↓ MOL2 SDF SMILES Flexibase

13678024

Analogs

Draw Identity 99% 90% 80% 70%

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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	16	0.47	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	178	0.41	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	115	0.42	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	16.4	0.47	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	115	0.42	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	178	0.41	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	16.4	0.47	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	115	0.42	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	178	0.41	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	11.9	-36.38	1	2	1	14	316.509	5	↓ MOL2 SDF SMILES Flexibase

13678025

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	88	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100491	Z100491	Sigma 2 Receptor	88	0.43	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	88	0.43	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)	4.85	12.36	-38.84	1	2	1	14	316.509	5	↓ MOL2 SDF SMILES Flexibase

13678027

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	88	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100491	Z100491	Sigma 2 Receptor	88	0.43	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	88	0.43	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)	4.85	12.22	-39.05	1	2	1	14	316.509	5	↓ MOL2 SDF SMILES Flexibase

13678029

Analogs

34526939
34526940
34526943
34526944
5735779

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	5	0.51	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	31	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	5.39	0.50	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	31.4	0.46	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.18	0.54	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	5.39	0.50	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	31.4	0.46	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.18	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)	4.85	12.32	-40.12	1	2	1	14	316.509	5	↓ MOL2 SDF SMILES Flexibase

13678031

Analogs

34526939
34526940
34526943
34526944
5735779

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	5	0.51	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	31	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	5.39	0.50	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	31.4	0.46	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.18	0.54	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	5.39	0.50	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	31.4	0.46	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.18	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)	4.85	12.31	-40.1	1	2	1	14	316.509	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223898
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 = 223898 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=223898&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": "223898"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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