UCSF

ZINC36126649

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 26 Yes

Popular Name: 1-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethyl-propan-1-one 1-[(2S)-4-(2,5-difluorophenyl)-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) 4.42 9.29 -10.46 1 3 0 41 357.4 3 ↓

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 7800 0.28 Binding ≤ 10μM
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.42 Binding ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 37 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 13 0.42 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 7800 0.28 Binding ≤ 10μM
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 13 0.42 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 37 0.40 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% )

No pre-computed analogs available. Try a structural similarity search.