UCSF

ZINC02007054

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 27 Yes

Popular Name: N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)chroman-4-yl]-N-methyl-methanesulfonamide N-[(3S,4R)-3-hydroxy-2,2-dimethy…

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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) 2.83 -1.99 -12.84 1 6 0 76 411.442 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US6008245 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNE1-1-E Voltage-gated Potassium Channel Beta Subunit Mink (cluster #1 Of 2), Eukaryotic Eukaryotes 240 0.34 Binding ≤ 10μM
KCNE1-1-E Voltage-gated Potassium Channel Beta Subunit Mink (cluster #1 Of 2), Eukaryotic Eukaryotes 440 0.33 Binding ≤ 10μM
KCNQ1-1-E Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 2), Eukaryotic Eukaryotes 240 0.34 Binding ≤ 10μM
KCNQ1-1-E Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 2), Eukaryotic Eukaryotes 440 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNE1_HUMAN P15382 Voltage-gated Potassium Channel Beta Subunit Mink, Human 440 0.33 Binding ≤ 1μM
KCNQ1_HUMAN P51787 Voltage-gated Potassium Channel Subunit Kv7.1, Human 440 0.33 Binding ≤ 1μM
KCNE1_HUMAN P15382 Voltage-gated Potassium Channel Beta Subunit Mink, Human 440 0.33 Binding ≤ 10μM
KCNQ1_HUMAN P51787 Voltage-gated Potassium Channel Subunit Kv7.1, Human 440 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

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