UCSF

ZINC00085074

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 25 Yes

Popular Name: 2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol 2-[2-(4-hydroxyphenyl)-2,3-dihyd…

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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) 5.10 8.04 -9.39 2 3 0 53 347.439 2 ↓
Hi High (pH 8-9.5) 5.10 8.76 -51.15 1 3 -1 56 346.431 2 ↓
Lo Low (pH 4.5-6) 5.10 7.6 -8.56 3 3 0 54 348.447 2 ↓

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 4100 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 4100 0.30 Binding ≤ 10μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 4100 0.30 Binding ≤ 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% )

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