ZINC 12

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Query Details

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ZINC Item

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13674809

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	21	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	21	0.38	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	0.4	0.47	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	21	0.38	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	0.4	0.47	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)	4.09	10.37	-44.41	2	5	1	42	378.496	5	↓ MOL2 SDF SMILES Flexibase

13674815

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	8	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	8.1	0.39	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	0.4	0.45	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	8.1	0.39	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	0.4	0.45	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)	4.20	10.42	-42.42	2	5	1	42	396.486	5	↓ MOL2 SDF SMILES Flexibase

13674817

Analogs

3962332

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	19	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	19	0.37	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	0.3	0.46	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	19	0.37	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	0.3	0.46	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)	3.25	10.44	-45.98	2	5	1	42	396.486	5	↓ MOL2 SDF SMILES Flexibase

13674819

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	15	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	14.6	0.38	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	1.6	0.42	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	14.6	0.38	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	1.6	0.42	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)	4.22	10.44	-47.67	2	5	1	42	396.486	5	↓ MOL2 SDF SMILES Flexibase

13674821

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.43	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	11	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	10.6	0.38	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	0.6	0.45	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	10.6	0.38	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	0.6	0.45	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)	4.20	10.43	-47.93	2	5	1	42	396.486	5	↓ MOL2 SDF SMILES Flexibase

13674823

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	14	0.37	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	15	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	15	0.37	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	14	0.37	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	15	0.37	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	14	0.37	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)	4.12	9.66	-45.16	2	6	1	51	408.522	6	↓ MOL2 SDF SMILES Flexibase

13674824

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.43	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	24	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	24	0.37	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	1.4	0.43	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	24	0.37	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	1.4	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)	4.72	10.71	-41.92	2	5	1	42	412.941	5	↓ MOL2 SDF SMILES Flexibase

13674826

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.43	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	32	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	31.6	0.36	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	0.5	0.45	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	31.6	0.36	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	0.5	0.45	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)	4.74	10.88	-45.21	2	5	1	42	412.941	5	↓ MOL2 SDF SMILES Flexibase

13674828

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	2.1	0.42	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	2	0.42	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	2.1	0.42	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	2	0.42	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)	4.74	10.87	-46.55	2	5	1	42	412.941	5	↓ MOL2 SDF SMILES Flexibase

13674830

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.39	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	16	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	15.5	0.38	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	7.9	0.39	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	15.5	0.38	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	7.9	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)	4.72	10.87	-46.49	2	5	1	42	412.941	5	↓ MOL2 SDF SMILES Flexibase

13674832

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
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	11	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	10.7	0.38	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	0.4	0.45	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	10.7	0.38	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	0.4	0.45	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)	4.51	11.05	-44.65	2	5	1	42	392.523	5	↓ MOL2 SDF SMILES Flexibase

13674834

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	12	0.38	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	16	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	15.9	0.38	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	12	0.38	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	15.9	0.38	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	12	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)	4.49	11.02	-44.58	2	5	1	42	392.523	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222579
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 = 222579 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222579&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": "222579"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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