UCSF

ZINC29047504

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 20 No

Popular Name: BRD-K16554956-001-01-5 BRD-K16554956-001-01-5

Find On: PubMed — Wikipedia — Google

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) 2.93 6.81 -133.92 0 4 -2 87 360.05 2 ↓
Lo Low (pH 4.5-6) 2.93 5.66 -48.69 1 4 -1 84 361.058 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-2-E Protein-tyrosine Phosphatase 1B (cluster #2 Of 4), Eukaryotic Eukaryotes 120 0.48 Binding ≤ 10μM
PTN2-3-E T-cell Protein-tyrosine Phosphatase (cluster #3 Of 3), Eukaryotic Eukaryotes 120 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 120 0.48 Binding ≤ 1μM
PTN2_HUMAN P17706 T-cell Protein-tyrosine Phosphatase, Human 120 0.48 Binding ≤ 1μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 120 0.48 Binding ≤ 10μM
PTN2_HUMAN P17706 T-cell Protein-tyrosine Phosphatase, Human 120 0.48 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Growth hormone receptor signaling
Integrin alphaIIb beta3 signaling
Regulation of IFNA signaling
Regulation of IFNG signaling

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

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