UCSF

ZINC20791269

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 28th, 2008 27 Yes

Popular Name: benzyl-(1-piperidyl)BLAHamine benzyl-(1-piperidyl)BLAHamine

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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) 2.78 9.33 -25.76 4 6 1 75 363.489 3 ↓
Mid Mid (pH 6-8) 1.53 8.18 -28.39 4 6 1 77 363.489 3 ↓
Mid Mid (pH 6-8) 2.78 8.86 -14.57 3 6 0 74 362.481 3 ↓
Lo Low (pH 4.5-6) 2.46 9 -92.88 4 6 2 73 364.497 3 ↓

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 1), Eukaryotic Eukaryotes 380 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 4525 0.28 Functional ≤ 10μM
BRS3_RAT Q8K418 Bombesin Receptor Subtype-3, Rat 380 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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