ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64540922

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	0.27	Binding ≤ 10μM
ADRB2-2-E	Beta-2 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	100	0.29	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.29	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	96	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	230	0.27	Binding ≤ 1μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	100	0.29	Binding ≤ 1μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	90	0.29	Binding ≤ 1μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	230	0.27	Binding ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	100	0.29	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	90	0.29	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	96	0.29	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)	5.03	12.08	-56.38	3	6	1	75	475.638	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	10.91	-12.06	2	6	0	71	474.63	8	↓ MOL2 SDF SMILES Flexibase

64540923

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	0.27	Binding ≤ 10μM
ADRB2-2-E	Beta-2 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	100	0.29	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.29	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	96	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	230	0.27	Binding ≤ 1μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	100	0.29	Binding ≤ 1μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	90	0.29	Binding ≤ 1μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	230	0.27	Binding ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	100	0.29	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	90	0.29	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	96	0.29	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)	5.03	12.06	-56.31	3	6	1	75	475.638	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	10.8	-12.24	2	6	0	71	474.63	8	↓ MOL2 SDF SMILES Flexibase

64549117

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2810	0.21	Binding ≤ 10μM
ADRB2-2-E	Beta-2 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	94	0.27	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.25	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	94	0.27	Binding ≤ 1μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	300	0.25	Binding ≤ 1μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	2810	0.21	Binding ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	94	0.27	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	300	0.25	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	3.1	0.32	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)	4.29	6.75	-60.76	5	8	1	116	521.663	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	5.59	-16.34	4	8	0	111	520.655	9	↓ MOL2 SDF SMILES Flexibase

64549118

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2810	0.21	Binding ≤ 10μM
ADRB2-2-E	Beta-2 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	94	0.27	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.25	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	94	0.27	Binding ≤ 1μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	300	0.25	Binding ≤ 1μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	2810	0.21	Binding ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	94	0.27	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	300	0.25	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	3.1	0.32	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)	4.29	6.73	-60.75	5	8	1	116	521.663	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	5.47	-16.41	4	8	0	111	520.655	9	↓ MOL2 SDF SMILES Flexibase

64549467

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
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	560	0.25	Binding ≤ 10μM
ADRB2-2-E	Beta-2 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	270	0.26	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	499	0.25	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	560	0.25	Binding ≤ 1μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	270	0.26	Binding ≤ 1μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	499	0.25	Binding ≤ 1μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	560	0.25	Binding ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	270	0.26	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	499	0.25	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	7.8	0.32	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)	4.55	9.21	-58.91	4	7	1	95	491.637	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	8.04	-13.46	3	7	0	91	490.629	8	↓ MOL2 SDF SMILES Flexibase

64549468

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
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	560	0.25	Binding ≤ 10μM
ADRB2-2-E	Beta-2 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	270	0.26	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	499	0.25	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	560	0.25	Binding ≤ 1μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	270	0.26	Binding ≤ 1μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	499	0.25	Binding ≤ 1μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	560	0.25	Binding ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	270	0.26	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	499	0.25	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	7.8	0.32	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)	4.55	9.19	-58.86	4	7	1	95	491.637	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	7.93	-13.58	3	7	0	91	490.629	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 367095
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 = 367095 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=367095&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": "367095"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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