ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13794104

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	0.30	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	260	0.30	Binding ≤ 1μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	3.2	0.38	Binding ≤ 1μM
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	260	0.30	Binding ≤ 10μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	3.2	0.38	Binding ≤ 10μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	4.9	0.38	Functional ≤ 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)	3.08	13.7	-47.15	3	6	1	63	415.565	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	12.58	-52.95	3	6	1	66	415.565	9	↓ MOL2 SDF SMILES Flexibase

13794109

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	305	0.29	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.37	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	305	0.29	Binding ≤ 1μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	2.5	0.38	Binding ≤ 1μM
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	305	0.29	Binding ≤ 10μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	2.5	0.38	Binding ≤ 10μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	3	0.37	Functional ≤ 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)	3.64	14.76	-46.35	3	6	1	63	429.592	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	13.54	-52.13	3	6	1	66	429.592	9	↓ MOL2 SDF SMILES Flexibase

13794112

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	575	0.27	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.35	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	11	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	575	0.27	Binding ≤ 1μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	7.7	0.35	Binding ≤ 1μM
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	575	0.27	Binding ≤ 10μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	7.7	0.35	Binding ≤ 10μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	11	0.35	Functional ≤ 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	14.96	-47.31	2	6	1	54	429.592	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	14.77	-47.57	2	6	1	54	429.592	9	↓ MOL2 SDF SMILES Flexibase

13794115

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
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	87	0.30	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	87	0.30	Binding ≤ 1μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	0.7	0.39	Binding ≤ 1μM
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	87	0.30	Binding ≤ 10μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	0.7	0.39	Binding ≤ 10μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	4.5	0.35	Functional ≤ 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)	3.88	15.89	-47.48	2	6	1	54	443.619	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	15.14	-46.58	2	6	1	54	443.619	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 227303
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 = 227303 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=227303&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": "227303"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results