UCSF

ZINC36126648

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 27 Yes

Popular Name: (2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-butan-1-on (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) 3.78 10.27 -46.42 3 3 1 48 371.451 4 ↓
Mid Mid (pH 6-8) 3.78 10.01 -7.32 2 3 0 46 370.443 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 1500 0.30 Binding ≤ 10μM
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.44 Binding ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 7 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 2.7 0.44 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1500 0.30 Binding ≤ 10μM
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 2.7 0.44 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 7.1 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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