UCSF

ZINC01558334

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 20 Yes

Popular Name: EHNA.HCl EHNA.HCl

Find On: PubMed — Wikipedia — Google

CAS Numbers: 51350-19-7 , 51350-19-7; 58337-38-5 , 58337-38-5

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) 2.97 -3.11 -8.94 3 6 0 89 277.372 7 ↓
Lo Low (pH 4.5-6) -1.37 -2.92 -34.6 4 6 1 91 278.38 7 ↓
Lo Low (pH 4.5-6) 2.97 -2.92 -34.6 4 6 1 91 278.38 7 ↓

Vendor Notes

Note Type Comments Provided By
MP 183 - 184 °C Fluorochem
ALOGPS_SOLUBILITY 4.40e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
PDE2A-1-E Phosphodiesterase 2A (cluster #1 Of 1), Eukaryotic Eukaryotes 635 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 0.82 0.64 Binding ≤ 1μM
ADA_HUMAN P00813 Adenosine Deaminase, Human 122 0.48 Binding ≤ 1μM
PDE2A_HUMAN O00408 Phosphodiesterase 2A, Human 635 0.43 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 0.82 0.64 Binding ≤ 10μM
ADA_HUMAN P00813 Adenosine Deaminase, Human 122 0.48 Binding ≤ 10μM
PDE2A_HUMAN O00408 Phosphodiesterase 2A, Human 635 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects
G alpha (s) signalling events
Purine salvage

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