UCSF

ZINC20100317

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2008 28 Yes

Popular Name: benzyl-N-cyclohexyl-BLAHdiamine benzyl-N-cyclohexyl-BLAHdiamine

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) 3.54 8.64 -14.26 4 6 0 83 376.508 4 ↓
Mid Mid (pH 6-8) 2.28 10.58 -65.26 5 6 1 85 377.516 4 ↓
Mid Mid (pH 6-8) 2.28 8.2 -21 4 6 0 84 376.508 4 ↓
Mid Mid (pH 6-8) 3.54 10.92 -55.21 5 6 1 84 377.516 4 ↓
Lo Low (pH 4.5-6) 2.28 8.35 -35.03 5 6 1 85 377.516 4 ↓
Lo Low (pH 4.5-6) 2.28 10.73 -101.95 6 6 2 87 378.524 4 ↓
Lo Low (pH 4.5-6) 3.71 9.14 -90.31 6 6 2 89 378.524 3 ↓
Lo Low (pH 4.5-6) 3.71 9 -28.68 5 6 1 88 377.516 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 10000 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 10000 0.25 Functional ≤ 10μM
BRS3_RAT Q8K418 Bombesin Receptor Subtype-3, Rat 10000 0.25 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% )

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