UCSF

ZINC13741806

Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 16 No

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) 1.74 6.66 -43.89 4 4 1 54 241.384 9
Mid Mid (pH 6-8) 1.74 6.17 -16.06 3 4 0 53 240.376 9
Mid Mid (pH 6-8) 1.78 6.2 -22.25 3 4 0 55 240.376 8
Lo Low (pH 4.5-6) 1.78 6.19 -74.24 4 4 2 56 242.392 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH2-2-E Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.44 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 25 0.67 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 25.1188643 0.67 Binding ≤ 1μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 10000 0.44 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 25.1188643 0.67 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (s) signalling events
Histamine receptors

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