UCSF

ZINC66122788

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 28 No

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

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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) 4.94 8.72 -43.28 0 7 -1 99 405.337 4 ↓

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 580 0.31 Binding ≤ 10μM
KCNQ3-1-E Voltage-gated Potassium Channel Subunit Kv7.3 (cluster #1 Of 1), Eukaryotic Eukaryotes 580 0.31 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 580 0.31 Binding ≤ 1μM
KCNQ3_HUMAN O43525 Voltage-gated Potassium Channel Subunit Kv7.3, Human 580 0.31 Binding ≤ 1μM
KCNQ2_HUMAN O43526 Voltage-gated Potassium Channel Subunit Kv7.2, Human 580 0.31 Binding ≤ 10μM
KCNQ3_HUMAN O43525 Voltage-gated Potassium Channel Subunit Kv7.3, Human 580 0.31 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.