UCSF

ZINC00006562

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 14 Yes

Popular Name: ABT-089 ABT-089

Find On: PubMed — Wikipedia — Google

CAS Number: 945405-37-8

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) 1.32 4 -39.9 2 3 1 39 193.27 3 ↓
Lo Low (pH 4.5-6) 1.32 4.26 -84.98 3 3 2 40 194.278 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHD-3-E Acetylcholine Receptor Protein Delta Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 17 0.78 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 19 0.77 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 39 0.74 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1100 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 16.7 0.78 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 19 0.77 Binding ≤ 1μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 16.7 0.78 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 19 0.77 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1100 0.60 Functional ≤ 10μM

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