UCSF

ZINC66122790

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 29 Yes

Popular Name: 5-(2,3,4,5-tetrafluorophenyl)-3-(2-thienyl)-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one 5-(2,3,4,5-tetrafluorophenyl)-3-…

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) 5.45 8.67 -37.66 0 4 -1 53 432.3 3 ↓
Lo Low (pH 4.5-6) 4.99 9.81 -13.55 1 4 0 50 433.308 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2-1-E Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.33 Binding ≤ 10μM
KCNQ3-1-E Voltage-gated Potassium Channel Subunit Kv7.3 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2_HUMAN O43526 Voltage-gated Potassium Channel Subunit Kv7.2, Human 160 0.33 Binding ≤ 1μM
KCNQ3_HUMAN O43525 Voltage-gated Potassium Channel Subunit Kv7.3, Human 160 0.33 Binding ≤ 1μM
KCNQ2_HUMAN O43526 Voltage-gated Potassium Channel Subunit Kv7.2, Human 160 0.33 Binding ≤ 10μM
KCNQ3_HUMAN O43525 Voltage-gated Potassium Channel Subunit Kv7.3, Human 160 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins
Voltage gated Potassium channels

Rings

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

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