ZINC 12

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)	6.68	11.22	-46	1	6	1	80	425.94	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.68	8.87	-8.41	0	6	0	79	424.932	7	↓ MOL2 SDF SMILES Flexibase

56727903

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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	5	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	5.3	0.39	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	5.3	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)	7.00	14.15	-46.79	1	4	1	43	442.004	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.00	11.79	-9.31	0	4	0	42	440.996	7	↓ MOL2 SDF SMILES Flexibase

56727908

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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	3	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	2.51	0.42	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	2.51	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)	6.13	12.58	-45.34	3	4	1	57	525.838	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.13	10.23	-8.57	2	4	0	56	524.83	6	↓ MOL2 SDF SMILES Flexibase

56727911

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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	3	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	2.71	0.40	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	2.71	0.40	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)	5.59	14.24	-51.52	1	6	1	77	429.924	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.59	11.89	-12.52	0	6	0	75	428.916	7	↓ MOL2 SDF SMILES Flexibase

56727912

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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	2	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	1.73	0.38	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	1.73	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)	5.55	13.19	-50.9	2	5	1	60	520.875	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.55	10.84	-15.16	1	5	0	59	519.867	8	↓ MOL2 SDF SMILES Flexibase

56727920

Analogs

36177123

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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	2	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	2.16	0.43	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	2.16	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)	4.71	11.4	-44.58	3	4	1	57	399.942	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	9.05	-8.38	2	4	0	56	398.934	6	↓ MOL2 SDF SMILES Flexibase

49525610

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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)	7.00	14.98	-45.74	1	4	1	43	442.004	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.00	12.62	-6.71	0	4	0	42	440.996	7	↓ MOL2 SDF SMILES Flexibase

49547647

Analogs

36177123

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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)	4.71	12.23	-43.84	3	4	1	57	399.942	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	9.88	-6.03	2	4	0	56	398.934	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 161931
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 = 161931 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=161931&filter.purchasability=annotated

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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": "161931"        

    });
</script>

ZINC 12

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