UCSF

ZINC49067191

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 30 Yes

Popular Name: (2R)-1-[4-[2-[4-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)piperidi (2R)-1-[4-[2-[4-(2,2-dimethylbut…

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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) 4.62 13.18 -37.92 3 6 1 75 407.586 8 ↓

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 26 0.35 Binding ≤ 10μM
BRS3-1-E Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 26 0.35 Binding ≤ 1μM
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 26 0.35 Binding ≤ 10μM
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 42 0.34 Functional ≤ 10μM
BRS3_MOUSE O54798 Bombesin Receptor Subtype-3, Mouse 13 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

Rings

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

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