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)	1.90	-0.07	-7.08	1	5	0	48	275.352	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	2.61	-39.01	2	5	1	50	276.36	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	4.54	-76.78	3	5	2	51	277.368	2	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
MP	105	TCI
therap	cholinergic, anticholinesterase, miotic	MicroSource Spectrum
Therapy	Cholinesterase inhibitor	SMDC Iconix
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100352; .5 sulfuric acid	NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100352; SALT: .5 sulfuric acid	NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-1-E	Acetylcholinesterase (cluster #1 Of 12), Eukaryotic	Eukaryotes	80	0.50	Binding ≤ 10μM
CHLE-1-E	Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	280	0.46	Binding ≤ 10μM
Q9JKC1-1-E	Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
ACES-1-E	Acetylcholinesterase (cluster #1 Of 1), Eukaryotic	Eukaryotes	128	0.48	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_RAT	P37136	Acetylcholinesterase, Rat	0.68	0.64	Binding ≤ 1μM
ACES_BOVIN	P23795	Acetylcholinesterase, Bovin	123	0.48	Binding ≤ 1μM
ACES_HUMAN	P22303	Acetylcholinesterase, Human	28	0.53	Binding ≤ 1μM
ACES_MOUSE	P21836	Acetylcholinesterase, Mouse	0.68	0.64	Binding ≤ 1μM
ACES_TORCA	P04058	Acetylcholinesterase, Torca	21.3	0.54	Binding ≤ 1μM
ACES_ELEEL	O42275	Acetylcholinesterase, Eleel	1000	0.42	Binding ≤ 1μM
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	16	0.55	Binding ≤ 1μM
Q9JKC1_RAT	Q9JKC1	Butyrylcholinesterase, Rat	23	0.53	Binding ≤ 1μM
CHLE_MOUSE	Q03311	Butyrylcholinesterase, Mouse	280	0.46	Binding ≤ 1μM
CHLE_HORSE	P81908	Cholinesterase, Horse	857	0.42	Binding ≤ 1μM
ACES_RAT	P37136	Acetylcholinesterase, Rat	0.68	0.64	Binding ≤ 10μM
ACES_BOVIN	P23795	Acetylcholinesterase, Bovin	123	0.48	Binding ≤ 10μM
ACES_HUMAN	P22303	Acetylcholinesterase, Human	28	0.53	Binding ≤ 10μM
ACES_MOUSE	P21836	Acetylcholinesterase, Mouse	0.68	0.64	Binding ≤ 10μM
ACES_TORCA	P04058	Acetylcholinesterase, Torca	21.3	0.54	Binding ≤ 10μM
ACES_ELEEL	O42275	Acetylcholinesterase, Eleel	1000	0.42	Binding ≤ 10μM
CHLE_HUMAN	P06276	Butyrylcholinesterase, Human	16	0.55	Binding ≤ 10μM
Q9JKC1_RAT	Q9JKC1	Butyrylcholinesterase, Rat	23	0.53	Binding ≤ 10μM
CHLE_MOUSE	Q03311	Butyrylcholinesterase, Mouse	280	0.46	Binding ≤ 10μM
CHLE_HORSE	P81908	Cholinesterase, Horse	1340	0.41	Binding ≤ 10μM
ACES_HUMAN	P22303	Acetylcholinesterase, Human	128	0.48	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	3981.07171	0.38	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Neurotransmitter Clearance In The Synaptic Cleft	Homo sapiens (CHLE_HUMAN) Bos taurus (ACES_BOVIN) Mus musculus (ACES_MOUSE)
Synthesis of PC	Mus musculus (ACES_MOUSE) Homo sapiens (CHLE_HUMAN) Bos taurus (ACES_BOVIN)
Synthesis, secretion, and deacylation of Ghrelin	Homo sapiens (CHLE_HUMAN) Rattus norvegicus (Q9JKC1_RAT) Mus musculus (CHLE_MOUSE)

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

No pre-computed analogs available. Try a structural similarity search.

Synonyms (132)
Vendors (16)
Annotations (16)
Representations (3)
Notes (5)
Targets (22)
Clustered (5)
Reactome (3)
Rings (0)
Analogs (0)