ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

58548558

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	542	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	542	0.37	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	542	0.37	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)	2.64	7.57	-12.92	0	5	0	41	395.276	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	9.79	-52.09	1	5	1	43	396.284	4	↓ MOL2 SDF SMILES Flexibase

58563783

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2820	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	1.1	0.50	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	1.1	0.50	Binding ≤ 10μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	2820	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)	2.75	7.61	-12.99	0	5	0	41	413.266	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	9.84	-51.05	1	5	1	43	414.274	4	↓ MOL2 SDF SMILES Flexibase

58568352

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	408	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	408	0.36	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	408	0.36	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)	2.55	6.82	-13.23	0	6	0	51	407.312	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	9.04	-51.05	1	6	1	52	408.32	5	↓ MOL2 SDF SMILES Flexibase

58568355

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	18	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	18	0.45	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	18	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)	2.61	7.56	-12.78	0	5	0	41	395.276	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	9.78	-46.43	1	5	1	43	396.284	4	↓ MOL2 SDF SMILES Flexibase

58568488

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	34	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	34	0.44	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	34	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)	3.17	8.02	-11.76	0	5	0	41	411.731	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	10.24	-51.86	1	5	1	43	412.739	4	↓ MOL2 SDF SMILES Flexibase

55060395

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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)	2.13	7.69	-11.15	0	5	0	41	312.417	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 189900
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 = 189900 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=189900&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": "189900"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results