ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13678033

Analogs

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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	4	0.53	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	49	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	3.57	0.54	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	48.7	0.47	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.01	0.57	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	3.57	0.54	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	48.7	0.47	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.01	0.57	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)	4.71	12.18	-37	1	2	1	14	302.482	6	↓ MOL2 SDF SMILES Flexibase

13678035

Analogs

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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	4	0.53	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	49	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	3.57	0.54	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	48.7	0.47	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.01	0.57	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	3.57	0.54	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	48.7	0.47	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	1.01	0.57	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)	4.71	12.18	-36.95	1	2	1	14	302.482	6	↓ MOL2 SDF SMILES Flexibase

13678037

Analogs

34526939
34526940
34526943
34526944

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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	6	0.50	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	36	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	5.55	0.50	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	36.3	0.45	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	0.42	0.57	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	5.55	0.50	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	36.3	0.45	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	0.42	0.57	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)	4.95	12.69	-37.99	1	2	1	14	316.509	6	↓ MOL2 SDF SMILES Flexibase

13678039

Analogs

34526939
34526940

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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	6	0.50	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	36	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	5.55	0.50	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	36.3	0.45	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	0.42	0.57	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	5.55	0.50	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	36.3	0.45	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	0.42	0.57	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)	4.95	12.79	-37.88	1	2	1	14	316.509	6	↓ MOL2 SDF SMILES Flexibase

13678041

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	9	0.47	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	30	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	8.97	0.47	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	29.5	0.44	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	6.16	0.48	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	8.97	0.47	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	29.5	0.44	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	6.16	0.48	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)	5.52	12.76	-34.56	1	2	1	14	330.536	6	↓ MOL2 SDF SMILES Flexibase

13678043

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	9	0.47	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	30	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	8.97	0.47	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	29.5	0.44	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	6.16	0.48	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	8.97	0.47	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	29.5	0.44	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	6.16	0.48	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)	5.52	12.69	-34.69	1	2	1	14	330.536	6	↓ MOL2 SDF SMILES Flexibase

13678045

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	2150	0.33	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100491	Z100491	Sigma 2 Receptor	0.1	0.58	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	0.1	0.58	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2150	0.33	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)	5.36	13.25	-37.11	1	2	1	14	330.536	6	↓ MOL2 SDF SMILES Flexibase

13678047

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	2150	0.33	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100491	Z100491	Sigma 2 Receptor	0.1	0.58	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	0.1	0.58	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2150	0.33	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)	5.36	13.15	-37.27	1	2	1	14	330.536	6	↓ MOL2 SDF SMILES Flexibase

13678049

Analogs

34526939
34526940
34526943
34526944
5735779

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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	4	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	18	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	4.11	0.49	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	17.5	0.45	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	0.3	0.56	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	4.11	0.49	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	17.5	0.45	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	0.3	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)	5.36	13.09	-38.48	1	2	1	14	330.536	6	↓ MOL2 SDF SMILES Flexibase

13678051

Analogs

34526943
34526944
5735779
5752051

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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	4	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	18	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	4.11	0.49	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	17.5	0.45	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	0.3	0.56	Binding ≤ 1μM
EBP_CAVPO	Q60490	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig	4.11	0.49	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	17.5	0.45	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	0.3	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)	5.36	13.09	-38.48	1	2	1	14	330.536	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223901
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 = 223901 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=223901&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": "223901"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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