UCSF

ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Synonyms (4)
Vendors (2)
Annotations (12)
Representations (2)
Notes (0)
Targets (13)
Clustered (13)
Reactome (3)
Rings (0)
Analogs (16)

ZINC08463982

8463982

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
July 26^th, 2006	25	Yes

Popular Name: 579-21-5; C10157; Lobelanine 579-21-5; C10157; Lobelanine

Find On: PubMed — Wikipedia — Google

CAS Number: 579-21-5

Other Names:

1-Methyl-2,6-bis(benzoylmethyl)piperidine

2,2''-(1-Methyl-2,6-piperidinediyl)diacetophenone hydrochloride; Acetophenone, 2,2''-(1-methyl-2,6-piperidinediyl)di-, hydrochloride; EINECS 228-212-0; Ethanone, 2,2'-(1-methyl-2,6-piperidinediyl)bis(1-phenyl-, hydrochloride, cis-; LS-13660; Lobelanine hy

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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)	4.06	12.72	-52.3	1	3	1	39	336.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	10.51	-13.14	0	3	0	37	335.447	6	↓ MOL2 SDF SMILES Flexibase

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACH10-2-E	Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM
ACHA-2-E	Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM
ACHA2-5-E	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #5 Of 6), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM
ACHA3-3-E	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM
ACHA4-1-E	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM
ACHA5-3-E	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM
ACHA6-3-E	Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM
ACHA7-6-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM
ACHA9-3-E	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM
ACHB-1-E	Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM
ACHB2-5-E	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM
ACHB3-3-E	Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM
ACHB4-2-E	Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic	Eukaryotes	7800	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA_RAT	P25108	Acetylcholine Receptor Protein Alpha Chain, Rat	7800	0.29	Binding ≤ 10μM
ACHB_RAT	P25109	Acetylcholine Receptor Protein Beta Chain, Rat	7800	0.29	Binding ≤ 10μM
ACH10_RAT	Q9JLB5	Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat	7800	0.29	Binding ≤ 10μM
ACHA2_RAT	P12389	Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat	7800	0.29	Binding ≤ 10μM
ACHA3_RAT	P04757	Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat	7800	0.29	Binding ≤ 10μM
ACHA4_RAT	P09483	Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat	7800	0.29	Binding ≤ 10μM
ACHA5_RAT	P20420	Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit, Rat	7800	0.29	Binding ≤ 10μM
ACHA6_RAT	P43143	Neuronal Acetylcholine Receptor Protein Alpha-6 Subunit, Rat	7800	0.29	Binding ≤ 10μM
ACHA7_RAT	Q05941	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat	7800	0.29	Binding ≤ 10μM
ACHA9_RAT	P43144	Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit, Rat	7800	0.29	Binding ≤ 10μM
ACHB2_RAT	P12390	Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat	7800	0.29	Binding ≤ 10μM
ACHB3_RAT	P12391	Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Rat	7800	0.29	Binding ≤ 10μM
ACHB4_RAT	P12392	Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat	7800	0.29	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Highly calcium permeable nicotinic acetylcholine receptors	Rattus norvegicus (ACHA2_RAT)
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors	Rattus norvegicus (ACHA_RAT)
Highly sodium permeable acetylcholine nicotinic receptors	Rattus norvegicus (ACHB2_RAT)

Analogs ( Draw Identity 99% 90% 80% 70% )

Synonyms (4)
Vendors (2)
Annotations (12)
Representations (2)
Notes (0)
Targets (13)
Clustered (13)
Reactome (3)
Rings (0)
Analogs (16)