UCSF

ZINC00075022

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 24 Yes

Popular Name: (3aS,4S,9bR)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (3aS,4S,9bR)-4-(3-methoxyphenyl)…

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) 4.10 9.66 -54.64 1 4 -1 61 320.368 3 ↓
Lo Low (pH 4.5-6) 4.10 7.7 -8.39 2 4 0 59 321.376 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYAA-1-B Calmodulin-sensitive Adenylate Cyclase (cluster #1 Of 1), Bacterial Bacteria 1800 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYAA_BACAN P40136 Calmodulin-sensitive Adenylate Cyclase, Bacan 1732 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Uptake and function of anthrax toxins

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