ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22778632

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	480	0.40	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	690	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	480	0.40	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	690	0.39	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	480	0.40	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	690	0.39	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)	3.46	10.35	-37.01	1	2	1	8	293.434	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.88	-3.12	0	2	0	6	292.426	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	10.13	-35.54	1	2	1	8	293.434	2	↓ MOL2 SDF SMILES Flexibase

22778637

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
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	480	0.40	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	690	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	480	0.40	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	690	0.39	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	480	0.40	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	690	0.39	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)	3.46	10.28	-36.52	1	2	1	8	293.434	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.81	-2.91	0	2	0	6	292.426	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	10.11	-37.34	1	2	1	8	293.434	2	↓ MOL2 SDF SMILES Flexibase

22778642

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
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	480	0.40	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	690	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	480	0.40	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	690	0.39	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	480	0.40	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	690	0.39	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)	3.46	10.29	-36.77	1	2	1	8	293.434	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.83	-2.9	0	2	0	6	292.426	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	10.12	-37.32	1	2	1	8	293.434	2	↓ MOL2 SDF SMILES Flexibase

22778646

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
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	480	0.40	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	690	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	480	0.40	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	690	0.39	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	480	0.40	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	690	0.39	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)	3.46	10.35	-37.11	1	2	1	8	293.434	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.88	-3.13	0	2	0	6	292.426	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	10.15	-35.53	1	2	1	8	293.434	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 126831
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 = 126831 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=126831&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": "126831"        

    });
</script>

ZINC 12

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Activity (Go SEA)

Physical Representations

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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