UCSF

ZINC64540284

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 29 Yes

Popular Name: 2-(4-bromophenyl)-N-[[7-methoxy-2-(4-pyridyl)-3-quinolyl]methyl]ethanamine 2-(4-bromophenyl)-N-[[7-methoxy-…

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) 4.68 10.01 -11.7 1 4 0 47 448.364 7 ↓
Mid Mid (pH 6-8) 4.68 11.17 -69.28 2 4 1 52 449.372 7 ↓
Lo Low (pH 4.5-6) 4.68 11.63 -125.32 3 4 2 53 450.38 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-1-E G-protein Coupled Bile Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 44 0.36 Functional ≤ 10μM
GPBAR_MOUSE Q80SS6 G-protein Coupled Bile Acid Receptor 1, Mouse 3700 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (s) signalling events

Rings

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

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