ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64549080

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	100	0.31	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1995	0.25	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	1000	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1000	0.26	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	100	0.31	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1000	0.26	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	100	0.31	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1995.26231	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)	4.04	11.18	-55.34	1	7	1	70	454.62	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	8.8	-13.04	0	7	0	69	453.612	7	↓ MOL2 SDF SMILES Flexibase

64549081

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	100	0.31	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1995	0.25	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	1000	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1000	0.26	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	100	0.31	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1000	0.26	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	100	0.31	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1995.26231	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)	4.04	11.24	-55.83	1	7	1	70	454.62	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	8.76	-13.03	0	7	0	69	453.612	7	↓ MOL2 SDF SMILES Flexibase

64549273

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	79	0.31	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1995	0.25	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	398	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	398.107171	0.28	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	79.4328235	0.31	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	398.107171	0.28	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	79.4328235	0.31	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1995.26231	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)	4.01	11.26	-54.9	1	7	1	70	454.62	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	8.88	-12.92	0	7	0	69	453.612	7	↓ MOL2 SDF SMILES Flexibase

64549274

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	79	0.31	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1995	0.25	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	398	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	398.107171	0.28	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	79.4328235	0.31	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	398.107171	0.28	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	79.4328235	0.31	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1995.26231	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)	4.01	11.35	-55.31	1	7	1	70	454.62	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	8.83	-12.75	0	7	0	69	453.612	7	↓ MOL2 SDF SMILES Flexibase

64549469

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	16	0.35	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1259	0.27	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	316	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	316.227766	0.29	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	15.8489319	0.35	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	316.227766	0.29	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	15.8489319	0.35	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1258.92541	0.27	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)	4.79	12.5	-52.58	1	6	1	61	503.49	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	10.12	-11.69	0	6	0	60	502.482	6	↓ MOL2 SDF SMILES Flexibase

64549470

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	16	0.35	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1259	0.27	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	316	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	316.227766	0.29	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	15.8489319	0.35	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	316.227766	0.29	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	15.8489319	0.35	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1258.92541	0.27	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)	4.79	12.56	-52.03	1	6	1	61	503.49	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	10.09	-11.88	0	6	0	60	502.482	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 369770
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 = 369770 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": "369770"        

    });
</script>

ZINC 12

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Physical Representations

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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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