UCSF

ZINC03940691

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 21st, 2005 22 No

Popular Name: (4-bromo-3-fluoro-phenyl)BLAHone (4-bromo-3-fluoro-phenyl)BLAHone

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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) 3.36 8.85 -13.8 1 4 0 47 362.202 1 ↓
Mid Mid (pH 6-8) 3.53 9.27 -39.79 2 4 1 52 363.21 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCC8-1-E Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.48 Functional ≤ 10μM
ABCC9-1-E Sulfonylurea Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.48 Functional ≤ 10μM
IRK11-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.48 Functional ≤ 10μM
IRK8-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IRK11_HUMAN Q14654 Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11, Human 30 0.48 Functional ≤ 10μM
IRK8_HUMAN Q15842 Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8, Human 30 0.48 Functional ≤ 10μM
ABCC8_HUMAN Q09428 Sulfonylurea Receptor 1, Human 30 0.48 Functional ≤ 10μM
ABCC9_HUMAN O60706 Sulfonylurea Receptor 2, Human 30 0.48 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ABC-family proteins mediated transport
ATP sensitive Potassium channels
Regulation of insulin secretion

Rings

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