UCSF

ZINC49088933

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 36 Yes

Popular Name: 2-[10-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)decyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole 2-[10-(1,3,4,9-tetrahydropyrido[…

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) 7.60 19.03 -93.53 4 4 2 40 484.732 11 ↓
Hi High (pH 8-9.5) 7.60 14.59 -9.23 2 4 0 38 482.716 11 ↓
Mid Mid (pH 6-8) 7.60 16.81 -45.99 3 4 1 39 483.724 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 2897 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HORSE P81908 Cholinesterase, Horse 2895 0.22 Binding ≤ 10μM

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