UCSF

ZINC28571695

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 26 Yes

Popular Name: (2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methyl-butan-1-one (2S)-2-amino-1-[(2S)-4-(2,5-difl…

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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) 3.20 9.88 -48.3 3 3 1 48 357.424 4 ↓
Mid Mid (pH 6-8) 3.20 9.6 -7.57 2 3 0 46 356.416 4 ↓

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 2400 0.30 Binding ≤ 10μM
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.45 Binding ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 12 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 3.6 0.45 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 2400 0.30 Binding ≤ 10μM
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 3.6 0.45 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 12 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Kinesins
MHC class II antigen presentation
Voltage gated Potassium channels

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