UCSF

ZINC49067120

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 24 Yes

Popular Name: 4-[4-[2-[4-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]thiadiazole 4-[4-[2-[4-(2,2-dimethylbutyl)-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) 4.74 10.15 -40.18 2 4 1 56 341.504 7 ↓
Hi High (pH 8-9.5) 4.74 10.38 -11.63 1 4 0 54 340.496 7 ↓

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 45 0.43 Binding ≤ 10μM
BRS3-1-E Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 538 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 45 0.43 Binding ≤ 1μM
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 45 0.43 Binding ≤ 10μM
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 104 0.41 Functional ≤ 10μM
BRS3_MOUSE O54798 Bombesin Receptor Subtype-3, Mouse 109 0.41 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.