ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22778514

Analogs

22042509
22042513

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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)	8.36	20.34	-47.02	1	4	1	34	555.874	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.36	19.56	-40.4	1	4	1	34	555.874	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.36	18.04	-8.38	0	4	0	33	554.866	15	↓ MOL2 SDF SMILES Flexibase

64548843

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	35	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	0.1	0.58	Binding ≤ 1μM
ADA1B_MESAU	P18841	Alpha-1b Adrenergic Receptor, Mesau	0.1	0.58	Binding ≤ 1μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	0.15	0.57	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	35	0.43	Binding ≤ 1μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	0.1	0.58	Binding ≤ 10μM
ADA1B_MESAU	P18841	Alpha-1b Adrenergic Receptor, Mesau	0.1	0.58	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	0.15	0.57	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	35	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)	2.89	8.5	-106.03	4	3	2	35	341.524	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	5.74	-4.19	2	3	0	32	339.508	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.14	-48.39	3	3	1	34	340.516	2	↓ MOL2 SDF SMILES Flexibase

64548844

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	35	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	0.1	0.58	Binding ≤ 1μM
ADA1B_MESAU	P18841	Alpha-1b Adrenergic Receptor, Mesau	0.1	0.58	Binding ≤ 1μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	0.15	0.57	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	35	0.43	Binding ≤ 1μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	0.1	0.58	Binding ≤ 10μM
ADA1B_MESAU	P18841	Alpha-1b Adrenergic Receptor, Mesau	0.1	0.58	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	0.15	0.57	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	35	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)	2.89	8.5	-101.1	4	3	2	35	341.524	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	5.74	-4.29	2	3	0	32	339.508	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.14	-47.83	3	3	1	34	340.516	2	↓ MOL2 SDF SMILES Flexibase

64549123

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.42	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.42	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	6	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	1.3	0.41	Binding ≤ 1μM
ADA1B_MESAU	P18841	Alpha-1b Adrenergic Receptor, Mesau	0.52	0.43	Binding ≤ 1μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	0.37	0.44	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	6.1	0.38	Binding ≤ 1μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	1.3	0.41	Binding ≤ 10μM
ADA1B_MESAU	P18841	Alpha-1b Adrenergic Receptor, Mesau	0.52	0.43	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	0.37	0.44	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	6.1	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)	4.62	11.52	-46.47	2	4	1	37	424.634	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	9.16	-7.88	1	4	0	36	423.626	4	↓ MOL2 SDF SMILES Flexibase

64549124

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
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.42	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.42	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	6	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	1.3	0.41	Binding ≤ 1μM
ADA1B_MESAU	P18841	Alpha-1b Adrenergic Receptor, Mesau	0.52	0.43	Binding ≤ 1μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	0.37	0.44	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	6.1	0.38	Binding ≤ 1μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	1.3	0.41	Binding ≤ 10μM
ADA1B_MESAU	P18841	Alpha-1b Adrenergic Receptor, Mesau	0.52	0.43	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	0.37	0.44	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	6.1	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)	4.62	11.5	-42.96	2	4	1	37	424.634	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	9.14	-8.03	1	4	0	36	423.626	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 126814
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 = 126814 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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": "126814"        

    });
</script>

ZINC 12

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Analogs

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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