ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64539996

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.34	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	631	0.25	Binding ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 24), Eukaryotic	Eukaryotes	200	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	199.526231	0.27	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.98107171	0.34	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	630.957344	0.25	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	199.526231	0.27	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.98107171	0.34	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	630.957344	0.25	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)	5.36	16.22	-56.66	1	5	1	48	522.686	8	↓ MOL2 SDF SMILES Flexibase

64539997

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.34	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	631	0.25	Binding ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 24), Eukaryotic	Eukaryotes	200	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	199.526231	0.27	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.98107171	0.34	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	630.957344	0.25	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	199.526231	0.27	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.98107171	0.34	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	630.957344	0.25	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)	5.36	16.26	-52.51	1	5	1	48	522.686	8	↓ MOL2 SDF SMILES Flexibase

64540329

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.32	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1259	0.24	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	200	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	199.526231	0.27	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	10	0.32	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	199.526231	0.27	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	10	0.32	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1258.92541	0.24	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)	5.22	13.92	-56.42	1	6	1	61	506.618	8	↓ MOL2 SDF SMILES Flexibase

64540330

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.32	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1259	0.24	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	200	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	199.526231	0.27	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	10	0.32	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	199.526231	0.27	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	10	0.32	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1258.92541	0.24	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)	5.22	13.95	-52.34	1	6	1	61	506.618	8	↓ MOL2 SDF SMILES Flexibase

64548353

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.35	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	5012	0.22	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	398	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	398.107171	0.26	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.98107171	0.35	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	398.107171	0.26	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.98107171	0.35	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	5011.87234	0.22	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)	4.16	14.54	-60.03	1	6	1	61	489.591	8	↓ MOL2 SDF SMILES Flexibase

64548354

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
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.35	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	5012	0.22	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	398	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	398.107171	0.26	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.98107171	0.35	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	398.107171	0.26	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.98107171	0.35	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	5011.87234	0.22	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)	4.16	14.56	-55.78	1	6	1	61	489.591	8	↓ MOL2 SDF SMILES Flexibase

64548904

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.35	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1585	0.24	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	100	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	100	0.29	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.98107171	0.35	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	100	0.29	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.98107171	0.35	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1584.89319	0.24	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)	5.00	13.17	-56.82	1	6	1	61	492.591	8	↓ MOL2 SDF SMILES Flexibase

64548905

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
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.35	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1585	0.24	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	100	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	100	0.29	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.98107171	0.35	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	100	0.29	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.98107171	0.35	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1584.89319	0.24	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)	5.00	13.21	-52.72	1	6	1	61	492.591	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366677
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 = 366677 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366677&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": "366677"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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