UCSF

ZINC49089515

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 26 Yes

Popular Name: (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methanone (4-cyclobutyl-1,4-diazepan-1-yl)…

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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) 2.22 9.34 -101.8 3 5 2 51 363.477 4 ↓
Hi High (pH 8-9.5) 2.22 7.97 -39.6 2 5 1 46 362.469 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 7800 0.28 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1.6 0.47 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 7800 0.28 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1.6 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors
Voltage gated Potassium channels

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