UCSF

ZINC27108180

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 13th, 2009 16 Yes

Popular Name: BLAHamine BLAHamine

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 6.05 -24.88 3 2 1 40 211.288 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 240 0.58 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 41 0.65 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 6100 0.46 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 240 0.58 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 240 0.58 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 11.67 0.69 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 1.3 0.78 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 11.67 0.69 Binding ≤ 10μM
ACES_RAT P37136 Acetylcholinesterase, Rat 240 0.58 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 240 0.58 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 1.3 0.78 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 6100 0.46 Functional ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 200 0.59 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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