ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

56727980

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	31	0.46	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	460	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	14	0.48	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	460	0.39	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	14	0.48	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	460	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)	5.31	11.2	-38.9	1	1	1	4	314.399	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	9.66	-5.65	0	1	0	3	313.391	2	↓ MOL2 SDF SMILES Flexibase

13676196

Analogs

33828311
33828313
33828315
33828348

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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	920	0.40	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	690	0.41	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	3700	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	12.6	0.53	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	550	0.42	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	12.6	0.53	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	1040	0.40	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	1900	0.38	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)	4.99	11.98	-31.98	1	1	1	4	278.419	2	↓ MOL2 SDF SMILES Flexibase

13676198

Analogs

33828313
33828315

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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)	4.99	10.74	-37.27	1	1	1	4	278.419	2	↓ MOL2 SDF SMILES Flexibase

13676200

Analogs

38496085
38496086

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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)	5.44	11.41	-37.15	1	1	1	4	292.446	2	↓ MOL2 SDF SMILES Flexibase

13676202

Analogs

38496085
38496086
4424110

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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	6100	0.33	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	540	0.40	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	4100	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	22.4	0.49	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	1000	0.38	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	22.4	0.49	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	2800	0.35	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	1000	0.38	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)	5.44	12.66	-32.02	1	1	1	4	292.446	2	↓ MOL2 SDF SMILES Flexibase

13676203

Analogs

38496085
38496086

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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)	5.44	11.4	-37.34	1	1	1	4	292.446	2	↓ MOL2 SDF SMILES Flexibase

13676205

Analogs

38496085
38496086

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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)	5.88	13.35	-31.94	1	1	1	4	306.473	2	↓ MOL2 SDF SMILES Flexibase

13676207

Analogs

38496085
38496086
4424110

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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	7800	0.31	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	340	0.39	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	910	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1.35	0.54	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	390	0.39	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	250	0.40	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1.35	0.54	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	390	0.39	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	10000	0.30	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)	5.88	12.06	-37.15	1	1	1	4	306.473	2	↓ MOL2 SDF SMILES Flexibase

13676209

Analogs

3972953
3972952

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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	282	0.38	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	238	0.39	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	410	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1.23	0.52	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	191	0.39	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	376	0.37	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1.23	0.52	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	191	0.39	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	1530	0.34	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)	5.49	11.98	-34.94	1	2	1	14	322.472	3	↓ MOL2 SDF SMILES Flexibase

13676211

Analogs

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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)	5.49	10.69	-39.85	1	2	1	14	322.472	3	↓ MOL2 SDF SMILES Flexibase

13676213

Analogs

34826303
3650335

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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	6000	0.28	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	23	0.41	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	1250	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	23.3	0.41	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	23.3	0.41	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	10000	0.27	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	1250	0.32	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)	5.08	11.87	-38.32	1	3	1	23	352.498	4	↓ MOL2 SDF SMILES Flexibase

13676217

Analogs

34658025
34986824

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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	61	0.44	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	25	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.9	0.55	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	132	0.42	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	100	0.43	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.9	0.55	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	132	0.42	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	100	0.43	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)	5.60	12.72	-35.63	1	1	1	4	310.436	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 161945
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 = 161945 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=161945&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": "161945"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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