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

40872405

Analogs

40872407
40872409
40872411

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
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	10	0.53	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	4700	0.36	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	1400	0.39	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	400	0.43	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	10	0.53	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	4700	0.36	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	10	0.53	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	1400	0.39	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	400	0.43	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)	3.56	7.44	-47.57	3	2	1	37	300.447	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.02	-5.59	2	2	0	32	299.439	4	↓ MOL2 SDF SMILES Flexibase

40872407

Analogs

40872409
40872411
40872405

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
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	10	0.53	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	4700	0.36	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	1400	0.39	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	400	0.43	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	10	0.53	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	4700	0.36	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	10	0.53	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	1400	0.39	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	400	0.43	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)	3.56	8.19	-47.57	3	2	1	37	300.447	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.77	-4.87	2	2	0	32	299.439	4	↓ MOL2 SDF SMILES Flexibase

40872409

Analogs

40872411
40872405

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
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	10	0.53	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	4700	0.36	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	1400	0.39	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	400	0.43	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	10	0.53	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	4700	0.36	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	10	0.53	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	1400	0.39	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	400	0.43	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)	3.56	8.18	-47.5	3	2	1	37	300.447	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.95	-5	2	2	0	32	299.439	4	↓ MOL2 SDF SMILES Flexibase

40872411

Analogs

40872405

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
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	10	0.53	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	4700	0.36	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	1400	0.39	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	400	0.43	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	10	0.53	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	4700	0.36	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	10	0.53	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	1400	0.39	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	400	0.43	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)	3.56	7.39	-47.73	3	2	1	37	300.447	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.02	-5.63	2	2	0	32	299.439	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 519157
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 = 519157 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=519157&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": "519157"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results