ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

56851049

Analogs

39277306
39277303
39277301

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-6-E	Butyrylcholinesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	400	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	400	0.30	Binding ≤ 1μM
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	400	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)	2.02	4.39	-11.37	2	8	0	95	412.442	8	↓ MOL2 SDF SMILES Flexibase

56851050

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-6-E	Butyrylcholinesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	52	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	52	0.38	Binding ≤ 1μM
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	52	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)	2.56	5.88	-10.17	1	6	0	66	369.417	7	↓ MOL2 SDF SMILES Flexibase

56851051

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-6-E	Butyrylcholinesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	201	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	201	0.33	Binding ≤ 1μM
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	201	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)	3.96	8.56	-8.02	1	5	0	57	381.472	8	↓ MOL2 SDF SMILES Flexibase

40972301

Analogs

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Popular Name: DNC008968 DNC008968

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-6-E	Butyrylcholinesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	3900	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	3900	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)	0.59	1.75	-12.21	1	9	0	112	262.218	5	↓ MOL2 SDF SMILES Flexibase

40972303

Analogs

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Popular Name: DNC008967 DNC008967

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-6-E	Butyrylcholinesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	639	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	639	0.46	Binding ≤ 1μM
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	639	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)	1.10	2.52	-12.03	1	9	0	112	276.245	6	↓ MOL2 SDF SMILES Flexibase

40972304

Analogs

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Popular Name: DNC008966 DNC008966

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-6-E	Butyrylcholinesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	894	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	894	0.42	Binding ≤ 1μM
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	894	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)	1.66	3.28	-11.91	1	9	0	112	290.272	7	↓ MOL2 SDF SMILES Flexibase

40972495

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)	2.79	5.59	-11.77	1	9	0	112	378.259	6	↓ MOL2 SDF SMILES Flexibase

40972497

Analogs

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Popular Name: DNC013824 DNC013824

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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)	1.78	5.33	-13.83	1	9	0	117	461.492	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 169311
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 = 169311 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=169311&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": "169311"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

Analogs

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Physical Representations

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results