UCSF

ZINC36126692

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 30 Yes

Popular Name: 4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxo-isoquinoline-3-carbonitr 4-(3-fluorophenyl)-6-methoxy-2-[…

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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) 3.69 10.42 -36.61 1 6 1 69 410.469 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1650 0.27 Binding ≤ 10μM
KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 1), Eukaryotic Eukaryotes 790 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 1650 0.27 Binding ≤ 10μM
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 790 0.28 Functional ≤ 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.