UCSF

ZINC36126803

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 25 No

Popular Name: 2-(dispiro[BLAH]ylmethylamino)acetamide 2-(dispiro[BLAH]ylmethylamino)ac…

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) 2.46 4.41 -50.09 4 6 1 87 351.467 4 ↓
Hi High (pH 8-9.5) 2.46 3.05 -10.68 3 6 0 83 350.459 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 2700 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 2700 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

Rings

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

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