ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13671669

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
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3650	0.25	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3650	0.25	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3650	0.25	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	75	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	75.3	0.33	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	0.1	0.47	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	75.3	0.33	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	3650	0.25	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	3650	0.25	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	3650	0.25	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	0.1	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)	2.70	11.67	-43.27	1	7	1	64	412.51	7	↓ MOL2 SDF SMILES Flexibase

13671671

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
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.41	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3900	0.26	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	423	0.31	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3140	0.27	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3140	0.27	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3140	0.27	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	128	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	128	0.33	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	4.13	0.40	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	423	0.31	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	128	0.33	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	3140	0.27	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	3140	0.27	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	3140	0.27	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	4.13	0.40	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	3900	0.26	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	423	0.31	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)	3.32	13.05	-43.79	1	6	1	54	416.929	6	↓ MOL2 SDF SMILES Flexibase

13671673

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
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.41	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	547	0.30	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	733	0.30	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1710	0.28	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1710	0.28	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1710	0.28	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	141	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	141	0.33	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	3.36	0.41	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	547	0.30	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	733	0.30	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	141	0.33	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	1710	0.28	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	1710	0.28	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	1710	0.28	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	3.36	0.41	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	547	0.30	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	733	0.30	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)	3.34	12.37	-47.39	1	6	1	54	416.929	6	↓ MOL2 SDF SMILES Flexibase

13671675

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
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	5	0.36	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2600	0.24	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4680	0.23	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4680	0.23	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4680	0.23	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4510	0.23	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	358	0.28	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	670	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	358	0.28	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	670	0.27	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	5.13	0.36	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	358	0.28	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	4680	0.23	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	4680	0.23	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	4680	0.23	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	4510	0.23	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	670	0.27	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	5.13	0.36	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	2600	0.24	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)	3.56	12.88	-49.35	1	6	1	54	450.481	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 150534
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 = 150534 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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ZINC 12

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Physical Representations

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Structural Results Found: (before additional filtering)

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