UCSF

ZINC66074743

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 27 Yes

Popular Name: (2R)-2-[4-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridyl)phenyl]propan-2-ol (2R)-2-[4-(2,2-dimethylpropyl)-1…

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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) 4.71 8.8 -38.62 3 4 1 63 368.476 6 ↓
Mid Mid (pH 6-8) 4.71 8.4 -7.97 2 4 0 62 367.468 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRS3-1-E Bombesin Receptor Subtype-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.37 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5900 0.27 Binding ≤ 10μM
BRS3-1-E Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 82 0.37 Binding ≤ 1μM
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 82 0.37 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 5900 0.27 Binding ≤ 10μM
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 220 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors
Voltage gated Potassium channels

Rings

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

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