UCSF

ZINC64539397

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 27 Yes

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

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) 5.95 12.01 -9.03 1 2 0 25 437.406 6 ↓
Mid Mid (pH 6-8) 5.95 13.24 -61.14 2 2 1 29 438.414 6 ↓
Lo Low (pH 4.5-6) 5.95 13.34 -105.41 3 2 2 31 439.422 6 ↓

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 5000 0.27 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 5000 0.27 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.