ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36126824

Analogs

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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	2010	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	70.6	0.40	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2010	0.32	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	70.6	0.40	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)	6.05	10.44	-42.68	2	2	1	25	466.237	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.05	11.19	-58.37	1	2	0	27	465.229	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.05	9.34	-40.05	0	2	-1	26	464.221	2	↓ MOL2 SDF SMILES Flexibase

36126825

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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	2010	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	70.6	0.40	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2010	0.32	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	70.6	0.40	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)	6.05	10.32	-43.72	2	2	1	25	466.237	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.05	11.08	-60.28	1	2	0	27	465.229	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.05	9	-40.04	0	2	-1	26	464.221	2	↓ MOL2 SDF SMILES Flexibase

36126826

Analogs

13742443
13742444

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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	43	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	264	0.40	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	19.6	0.47	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	264	0.40	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	19.6	0.47	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)	4.96	12.33	-40.4	1	1	1	4	310.436	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.96	10.49	-3.27	0	1	0	3	309.428	2	↓ MOL2 SDF SMILES Flexibase

36126827

Analogs

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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	1900	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	10.4	0.41	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	1900	0.30	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	10.4	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)	4.03	8.97	-45.61	2	4	1	51	385.553	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	7.19	-45.6	0	4	-1	51	383.537	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	7.12	-9.87	1	4	0	49	384.545	4	↓ MOL2 SDF SMILES Flexibase

36126828

Analogs

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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	1900	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	10.4	0.41	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	1900	0.30	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	10.4	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)	4.03	8.8	-46.67	2	4	1	51	385.553	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	6.79	-45.71	0	4	-1	51	383.537	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	6.73	-10	1	4	0	49	384.545	4	↓ MOL2 SDF SMILES Flexibase

36126829

Analogs

13742439

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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	1410	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	5.68	0.44	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	1410	0.32	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	5.68	0.44	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)	4.01	11.15	-42.77	2	3	1	34	349.498	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	9.3	-9.13	1	3	0	32	348.49	3	↓ MOL2 SDF SMILES Flexibase

36126830

Analogs

13742439

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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	1410	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	5.68	0.44	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	1410	0.32	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	5.68	0.44	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)	4.01	10.99	-44.17	2	3	1	34	349.498	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	8.89	-9.13	1	3	0	32	348.49	3	↓ MOL2 SDF SMILES Flexibase

36126831

Analogs

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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	2037	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	130.6	0.42	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2037	0.35	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	130.6	0.42	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)	5.88	13.37	-39.09	1	1	1	4	418.342	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.88	11.52	-2.28	0	1	0	3	417.334	2	↓ MOL2 SDF SMILES Flexibase

36126832

Analogs

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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	2037	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	130.6	0.42	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2037	0.35	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	130.6	0.42	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)	5.88	13.21	-40.2	1	1	1	4	418.342	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.88	11.13	-2.39	0	1	0	3	417.334	2	↓ MOL2 SDF SMILES Flexibase

36126833

Analogs

13742458

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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	764	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	764	0.36	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.72	0.51	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	764	0.36	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.72	0.51	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)	5.18	9.71	-41.27	2	2	1	25	342.89	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.18	7.87	-4.67	1	2	0	23	341.882	2	↓ MOL2 SDF SMILES Flexibase

36126834

Analogs

13742458

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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	764	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	764	0.36	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.72	0.51	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	764	0.36	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.72	0.51	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)	5.18	9.62	-42.24	2	2	1	25	342.89	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.18	7.54	-4.75	1	2	0	23	341.882	2	↓ MOL2 SDF SMILES Flexibase

36126837

Analogs

34547531
34547533

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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	501	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	501	0.38	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	18.5	0.47	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	501	0.38	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	18.5	0.47	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)	5.61	12.89	-39.25	1	1	1	4	371.342	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.61	11.04	-2.53	0	1	0	3	370.334	2	↓ MOL2 SDF SMILES Flexibase

36126838

Analogs

34547531
34547533

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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	501	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	501	0.38	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	18.5	0.47	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	501	0.38	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	18.5	0.47	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)	5.61	12.73	-40.52	1	1	1	4	371.342	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.61	10.65	-2.59	0	1	0	3	370.334	2	↓ MOL2 SDF SMILES Flexibase

36126839

Analogs

13742456

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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	597	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	597	0.36	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	231	0.39	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	597	0.36	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	231	0.39	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)	5.59	10.55	-39.96	2	2	1	25	434.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.59	8.71	-3.8	1	2	0	23	433.333	2	↓ MOL2 SDF SMILES Flexibase

36126840

Analogs

13742456

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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	597	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	597	0.36	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	231	0.39	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	597	0.36	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	231	0.39	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)	5.59	10.39	-41.18	2	2	1	25	434.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.59	8.31	-3.88	1	2	0	23	433.333	2	↓ MOL2 SDF SMILES Flexibase

36126843

Analogs

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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	2170	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	71.5	0.40	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2170	0.32	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	71.5	0.40	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)	5.79	10.26	-43.1	2	2	1	25	377.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	11.02	-61.16	1	2	0	27	376.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	9.17	-41.93	0	2	-1	26	375.319	2	↓ MOL2 SDF SMILES Flexibase

36126844

Analogs

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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	2170	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	71.5	0.40	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2170	0.32	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	71.5	0.40	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)	5.79	10.17	-44.16	2	2	1	25	377.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	10.92	-63.01	1	2	0	27	376.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	8.83	-41.94	0	2	-1	26	375.319	2	↓ MOL2 SDF SMILES Flexibase

36126845

Analogs

13742455

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
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1220	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	68.6	0.42	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	1220	0.34	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	68.6	0.42	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)	5.31	10.07	-40.57	2	2	1	25	387.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	8.23	-4.23	1	2	0	23	386.333	2	↓ MOL2 SDF SMILES Flexibase

36126846

Analogs

13742455

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
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1220	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	68.6	0.42	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	1220	0.34	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	68.6	0.42	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)	5.31	9.91	-41.81	2	2	1	25	387.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	7.84	-4.3	1	2	0	23	386.333	2	↓ MOL2 SDF SMILES Flexibase

36126849

Analogs

13742454

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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	346	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	346	0.38	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.75	0.51	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	346	0.38	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.75	0.51	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)	5.31	9.76	-41	2	2	1	25	387.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	7.92	-4.6	1	2	0	23	386.333	2	↓ MOL2 SDF SMILES Flexibase

36126850

Analogs

13742454

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
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	346	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	346	0.38	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.75	0.51	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	346	0.38	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.75	0.51	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)	5.31	9.65	-42.06	2	2	1	25	387.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	7.58	-4.65	1	2	0	23	386.333	2	↓ MOL2 SDF SMILES Flexibase

36126851

Analogs

13742441

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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	258	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	258	0.37	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.75	0.49	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	258	0.37	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.75	0.49	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)	4.90	10.8	-3.43	0	2	0	6	334.507	3	↓ MOL2 SDF SMILES Flexibase

36126852

Analogs

13742441

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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	258	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	258	0.37	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.75	0.49	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	258	0.37	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.75	0.49	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)	4.90	10.41	-3.4	0	2	0	6	334.507	3	↓ MOL2 SDF SMILES Flexibase

36126857

Analogs

13742446

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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	429	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	381	0.39	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	40.1	0.45	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	381	0.39	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	40.1	0.45	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)	5.47	12.78	-39.21	1	1	1	4	326.891	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.47	10.94	-2.57	0	1	0	3	325.883	2	↓ MOL2 SDF SMILES Flexibase

36126862

Analogs

13742440

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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	832	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	832	0.37	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.47	0.54	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	832	0.37	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	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)	3.87	10.13	-34.87	3	2	1	30	307.461	2	↓ MOL2 SDF SMILES Flexibase

36126863

Analogs

13742440

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
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	832	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	832	0.37	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1.47	0.54	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	832	0.37	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	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)	3.87	9.96	-36.01	3	2	1	30	307.461	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 62031
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 = 62031 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=62031&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": "62031"        

    });
</script>

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