ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20003753

Zinc Item 20003753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-aminophenyl)-3-[(3S)-quinuclidin-3-yl]urea 1-(3-aminophenyl)-3-[(3S)-quinuc…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.15	3.56	-44.61	5	5	1	72	261.349	2	↓ MOL2 SDF SMILES Flexibase

20003755

Zinc Item 20003755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-aminophenyl)-3-[(3R)-quinuclidin-3-yl]urea 1-(3-aminophenyl)-3-[(3R)-quinuc…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.15	3.57	-44.29	5	5	1	72	261.349	2	↓ MOL2 SDF SMILES Flexibase

64539504

Zinc Item 64539504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[(3R)-quinuclidin-3-yl]urea 1-(4-bromophenyl)-3-[(3R)-quinuc…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-2-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	44	0.54	Binding ≤ 10μM
ACHP-3-E	Acetylcholine-binding Protein (cluster #3 Of 3), Eukaryotic	Eukaryotes	5129	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7_HUMAN	P36544	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human	43.6515832	0.54	Binding ≤ 1μM
ACHP_LYMST	P58154	Acetylcholine-binding Protein, Lymst	5128.61384	0.39	Binding ≤ 10μM
ACHA7_HUMAN	P36544	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human	43.6515832	0.54	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)	2.91	6.35	-40.66	3	4	1	46	325.23	2	↓ MOL2 SDF SMILES Flexibase

64539676

Zinc Item 64539676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-phenyl-3-[(3R)-quinuclidin-3-yl]urea 1-phenyl-3-[(3R)-quinuclidin-3-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-2-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	110	0.54	Binding ≤ 10μM
ACHP-3-E	Acetylcholine-binding Protein (cluster #3 Of 3), Eukaryotic	Eukaryotes	5495	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7_HUMAN	P36544	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human	109.64782	0.54	Binding ≤ 1μM
ACHP_LYMST	P58154	Acetylcholine-binding Protein, Lymst	5495.40874	0.41	Binding ≤ 10μM
ACHA7_HUMAN	P36544	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human	109.64782	0.54	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)	2.10	5.72	-39.7	3	4	1	46	246.334	2	↓ MOL2 SDF SMILES Flexibase

40551249

Zinc Item 40551249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-quinuclidin-3-yl]carbamoylamino]benzoic 2-[[(3S)-quinuclidin-3-yl]carbam…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.14	6.62	-64.33	3	6	0	86	289.335	3	↓ MOL2 SDF SMILES Flexibase

40551250

Zinc Item 40551250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-quinuclidin-3-yl]carbamoylamino]benzoic 2-[[(3R)-quinuclidin-3-yl]carbam…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.14	6.62	-60.54	3	6	0	86	289.335	3	↓ MOL2 SDF SMILES Flexibase

40551251

Zinc Item 40551251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-quinuclidin-3-yl]carbamoylamino]benzoic 4-[[(3S)-quinuclidin-3-yl]carbam…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.01	6.27	-78.53	3	6	0	86	289.335	3	↓ MOL2 SDF SMILES Flexibase

40551252

Zinc Item 40551252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-quinuclidin-3-yl]carbamoylamino]benzoic 4-[[(3R)-quinuclidin-3-yl]carbam…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.01	6.27	-79.02	3	6	0	86	289.335	3	↓ MOL2 SDF SMILES Flexibase

41704007

Zinc Item 41704007

Analogs

48770010
48770013
48770025
48770027
48770328

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(1S)-1-hydroxyethyl]phenyl]-3-[(3S)-quinuclidin-3-yl]urea 1-[3-[(1S)-1-hydroxyethyl]phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.64	3.9	-41.61	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

41704009

Zinc Item 41704009

Analogs

48770010
48770013
48770025
48770027
48770328

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-[(3S)-quinuclidin-3-yl]urea 1-[3-[(1R)-1-hydroxyethyl]phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.64	3.88	-42.09	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

41704011

Zinc Item 41704011

Analogs

48770010
48770013
48770025
48770027
48770328

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(1S)-1-hydroxyethyl]phenyl]-3-[(3R)-quinuclidin-3-yl]urea 1-[3-[(1S)-1-hydroxyethyl]phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.64	3.9	-41.64	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

41704013

Zinc Item 41704013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-[(3R)-quinuclidin-3-yl]urea 1-[3-[(1R)-1-hydroxyethyl]phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.64	3.88	-41.83	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

41704015

Zinc Item 41704015

Analogs

48768605
48769198
48769199
48769470
48769472

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-[(3S)-quinuclidin-3-yl]urea 1-[4-[(1S)-1-hydroxyethyl]phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	3.91	-41.82	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

41704017

Zinc Item 41704017

Analogs

48768605
48769198
48769199
48769470
48769472

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1R)-1-hydroxyethyl]phenyl]-3-[(3S)-quinuclidin-3-yl]urea 1-[4-[(1R)-1-hydroxyethyl]phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	3.87	-41.49	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

41704019

Zinc Item 41704019

Analogs

48768605
48769198
48769199
48769470
48769472

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-[(3R)-quinuclidin-3-yl]urea 1-[4-[(1S)-1-hydroxyethyl]phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	3.91	-42.34	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

41704021

Zinc Item 41704021

Analogs

48768605
48769198
48769199
48769470
48769472

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1R)-1-hydroxyethyl]phenyl]-3-[(3R)-quinuclidin-3-yl]urea 1-[4-[(1R)-1-hydroxyethyl]phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	3.87	-42.3	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 61206
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 = 61206 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=61206&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": "61206"        

    });
</script>