ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53298083

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	316	0.51	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	501	0.49	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	158	0.53	Binding ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	4000	0.42	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	501.187234	0.49	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	316.227766	0.51	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	158.489319	0.53	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	501.187234	0.49	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	316.227766	0.51	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	158.489319	0.53	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	4000	0.42	ADME/T ≤ 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)	0.97	3.19	-44.45	3	5	1	58	247.322	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	1.88	-4.81	2	5	0	53	246.314	3	↓ MOL2 SDF SMILES Flexibase

53298085

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	316	0.51	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	501	0.49	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	158	0.53	Binding ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	4000	0.42	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	501.187234	0.49	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	316.227766	0.51	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	158.489319	0.53	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	501.187234	0.49	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	316.227766	0.51	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	158.489319	0.53	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	4000	0.42	ADME/T ≤ 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)	0.97	3.19	-44.17	3	5	1	58	247.322	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	1.87	-4.92	2	5	0	53	246.314	3	↓ MOL2 SDF SMILES Flexibase

53314343

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	79	0.52	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	32	0.55	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	4	0.62	Binding ≤ 10μM
CP2D6-3-E	Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic	Eukaryotes	40	0.55	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	31.6227766	0.55	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	79.4328235	0.52	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	3.98107171	0.62	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	31.6227766	0.55	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	79.4328235	0.52	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	3.98107171	0.62	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	40	0.55	ADME/T ≤ 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)	2.93	6.04	-45.97	3	4	1	49	259.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	4.71	-4.29	2	4	0	44	258.369	4	↓ MOL2 SDF SMILES Flexibase

53314348

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
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	79	0.52	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	32	0.55	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	4	0.62	Binding ≤ 10μM
CP2D6-3-E	Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic	Eukaryotes	40	0.55	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	31.6227766	0.55	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	79.4328235	0.52	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	3.98107171	0.62	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	31.6227766	0.55	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	79.4328235	0.52	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	3.98107171	0.62	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	40	0.55	ADME/T ≤ 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)	2.93	6.02	-45.78	3	4	1	49	259.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	4.68	-4.12	2	4	0	44	258.369	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38760
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 = 38760 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38760&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": "38760"        

    });
</script>

ZINC 12

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results