UCSF

ZINC64548800

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 28 Yes

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

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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) 4.91 9.3 -10.54 1 4 0 47 437.337 7 ↓
Mid Mid (pH 6-8) 4.91 10.68 -55.4 2 4 1 52 438.345 7 ↓
Lo Low (pH 4.5-6) 4.91 11.08 -109.58 3 4 2 53 439.353 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 710 0.31 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 710 0.31 Functional ≤ 10μM
GPBAR_MOUSE Q80SS6 G-protein Coupled Bile Acid Receptor 1, Mouse 6100 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.