ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

58563838

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-3-E	Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	2439	0.27	Binding ≤ 10μM
5HT2B-3-E	Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	96	0.34	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	96	0.34	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2.6	0.41	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	2439	0.27	Binding ≤ 10μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	96	0.34	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2.6	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)	4.49	11.4	-43.9	1	4	1	30	401.477	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	9.12	-9.24	0	4	0	29	400.469	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	11.37	-43.69	1	4	1	30	401.477	8	↓ MOL2 SDF SMILES Flexibase

58568527

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-3-E	Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	4722	0.28	Binding ≤ 10μM
5HT2B-3-E	Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	655	0.32	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	54	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	655	0.32	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	53.8	0.38	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	4722	0.28	Binding ≤ 10μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	655	0.32	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	53.8	0.38	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)	4.53	11.12	-40.97	1	4	1	30	365.497	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.53	8.83	-7.11	0	4	0	29	364.489	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	11.08	-41.06	1	4	1	30	365.497	7	↓ MOL2 SDF SMILES Flexibase

58568870

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-3-E	Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
5HT2B-3-E	Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	232	0.33	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	15	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	232	0.33	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	14.7	0.39	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	3300	0.27	Binding ≤ 10μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	232	0.33	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	14.7	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)	4.22	11.26	-43.32	1	4	1	30	383.487	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	8.97	-8.82	0	4	0	29	382.479	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	11.22	-43.69	1	4	1	30	383.487	8	↓ MOL2 SDF SMILES Flexibase

58569225

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-3-E	Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	1720	0.31	Binding ≤ 10μM
5HT2B-3-E	Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	302	0.35	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	80	0.38	Binding ≤ 10μM
DRD2-9-E	Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic	Eukaryotes	4542	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	302	0.35	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	80	0.38	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	4542	0.29	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	1720	0.31	Binding ≤ 10μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	302	0.35	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	80	0.38	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)	4.00	10.32	-40.73	1	4	1	30	351.47	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	10.28	-39.39	1	4	1	30	351.47	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	8.03	-7.71	0	4	0	29	350.462	6	↓ MOL2 SDF SMILES Flexibase

58569334

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-3-E	Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3339	0.29	Binding ≤ 10μM
5HT2B-3-E	Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	262	0.35	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	11	0.43	Binding ≤ 10μM
DRD2-9-E	Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic	Eukaryotes	4868	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	262	0.35	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	10.6	0.43	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	4868	0.29	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	3339	0.29	Binding ≤ 10μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	262	0.35	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	10.6	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)	4.03	10.32	-41.13	1	4	1	30	351.47	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	8.03	-7.35	0	4	0	29	350.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	10.28	-41.16	1	4	1	30	351.47	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 191600
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 = 191600 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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        "ring.id": "191600"        

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ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

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