UCSF

ZINC36159852

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 37 Yes

Popular Name: (2S,3R)-4-[[(2R)-2-amino-3-(2-fluorophenyl)propanoyl]amino]-N,N-diisopropyl-3-phenyl-2-(3-pyridyl)bu (2S,3R)-4-[[(2R)-2-amino-3-(2-fl…

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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) 3.32 11.17 -47.21 4 6 1 90 505.658 11 ↓
Mid Mid (pH 6-8) 3.32 10.87 -11.93 3 6 0 88 504.65 11 ↓
Lo Low (pH 4.5-6) 3.32 10.85 -99.59 5 6 2 91 506.666 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 1310 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 1310 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

Rings

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