ZINC 12

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Format: Representations: Purchasability:

ZINC Item

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36143410

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	264	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	264	0.31	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	264	0.31	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)	1.08	4.13	-19.13	1	8	0	96	437.562	7	↓ MOL2 SDF SMILES Flexibase

36143412

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	88	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	88.4	0.28	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	88.4	0.28	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)	2.55	5.18	-17.45	1	9	0	105	521.558	9	↓ MOL2 SDF SMILES Flexibase

36143416

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	12.6	0.35	Binding ≤ 1μM
SC6A9_RAT	P28572	Glycine Transporter 1, Rat	10.1	0.35	Binding ≤ 1μM
SC6A9_MOUSE	P28571	Sodium- And Chloride-dependent Glycine Transporter 1, Mouse	28.5	0.33	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	12.6	0.35	Binding ≤ 10μM
SC6A9_RAT	P28572	Glycine Transporter 1, Rat	10.1	0.35	Binding ≤ 10μM
SC6A9_MOUSE	P28571	Sodium- And Chloride-dependent Glycine Transporter 1, Mouse	28.5	0.33	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)	1.85	4.7	-19.15	1	8	0	96	489.997	7	↓ MOL2 SDF SMILES Flexibase

36143427

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	42.8	0.29	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	42.8	0.29	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)	2.07	5.21	-20.71	1	8	0	96	523.549	8	↓ MOL2 SDF SMILES Flexibase

36143430

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	68	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	67.8	0.29	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	67.8	0.29	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)	2.07	5.22	-20.43	1	8	0	96	523.549	8	↓ MOL2 SDF SMILES Flexibase

36143434

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	2.4	0.38	Binding ≤ 1μM
SC6A9_RAT	P28572	Glycine Transporter 1, Rat	3.2	0.37	Binding ≤ 1μM
SC6A9_MOUSE	P28571	Sodium- And Chloride-dependent Glycine Transporter 1, Mouse	7.6	0.36	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	2.4	0.38	Binding ≤ 10μM
SC6A9_RAT	P28572	Glycine Transporter 1, Rat	3.2	0.37	Binding ≤ 10μM
SC6A9_MOUSE	P28571	Sodium- And Chloride-dependent Glycine Transporter 1, Mouse	7.6	0.36	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)	2.37	5.14	-18.82	1	8	0	96	506.452	7	↓ MOL2 SDF SMILES Flexibase

36143438

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	8.4	0.34	Binding ≤ 1μM
SC6A9_RAT	P28572	Glycine Transporter 1, Rat	19.7	0.33	Binding ≤ 1μM
SC6A9_MOUSE	P28571	Sodium- And Chloride-dependent Glycine Transporter 1, Mouse	42.8	0.31	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	8.4	0.34	Binding ≤ 10μM
SC6A9_RAT	P28572	Glycine Transporter 1, Rat	19.7	0.33	Binding ≤ 10μM
SC6A9_MOUSE	P28571	Sodium- And Chloride-dependent Glycine Transporter 1, Mouse	42.8	0.31	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)	1.95	4.57	-20.79	1	8	0	96	507.987	7	↓ MOL2 SDF SMILES Flexibase

36143442

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	12.5	0.35	Binding ≤ 1μM
SC6A9_RAT	P28572	Glycine Transporter 1, Rat	22.1	0.33	Binding ≤ 1μM
SC6A9_MOUSE	P28571	Sodium- And Chloride-dependent Glycine Transporter 1, Mouse	57.3	0.32	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	12.5	0.35	Binding ≤ 10μM
SC6A9_RAT	P28572	Glycine Transporter 1, Rat	22.1	0.33	Binding ≤ 10μM
SC6A9_MOUSE	P28571	Sodium- And Chloride-dependent Glycine Transporter 1, Mouse	57.3	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)	1.83	4.45	-21.03	1	8	0	96	489.997	7	↓ MOL2 SDF SMILES Flexibase

36143449

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	6.3	0.35	Binding ≤ 1μM
SC6A9_RAT	P28572	Glycine Transporter 1, Rat	7.4	0.34	Binding ≤ 1μM
SC6A9_MOUSE	P28571	Sodium- And Chloride-dependent Glycine Transporter 1, Mouse	19.4	0.33	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	6.3	0.35	Binding ≤ 10μM
SC6A9_RAT	P28572	Glycine Transporter 1, Rat	7.4	0.34	Binding ≤ 10μM
SC6A9_MOUSE	P28571	Sodium- And Chloride-dependent Glycine Transporter 1, Mouse	19.4	0.33	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)	2.46	5.2	-13.8	1	8	0	96	524.442	7	↓ MOL2 SDF SMILES Flexibase

36143451

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	131	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	131	0.30	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	131	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)	1.32	4.08	-21.76	1	8	0	96	473.542	7	↓ MOL2 SDF SMILES Flexibase

36143466

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	9.7	0.36	Binding ≤ 1μM
SC6A9_RAT	P28572	Glycine Transporter 1, Rat	18.3	0.35	Binding ≤ 1μM
SC6A9_MOUSE	P28571	Sodium- And Chloride-dependent Glycine Transporter 1, Mouse	95.3	0.32	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	9.7	0.36	Binding ≤ 10μM
SC6A9_RAT	P28572	Glycine Transporter 1, Rat	18.3	0.35	Binding ≤ 10μM
SC6A9_MOUSE	P28571	Sodium- And Chloride-dependent Glycine Transporter 1, Mouse	95.3	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)	1.71	4.64	-19.78	1	8	0	96	472.007	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68503
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 = 68503 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68503&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": "68503"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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