UCSF

ZINC17920631

Substance Information

In ZINC since Heavy atoms Benign functionality
September 28th, 2008 26 No

Other Names:

BRD-A77349281-001-02-2

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) 4.78 10.17 -39.05 1 5 -1 87 367.506 15
Hi High (pH 8-9.5) 4.78 10.41 -42.44 1 5 -1 87 367.506 15
Mid Mid (pH 6-8) 4.89 9.38 -10.88 2 5 0 84 368.514 16
Mid Mid (pH 6-8) 7.10 8.81 -120.41 1 5 -2 97 366.498 16
Mid Mid (pH 6-8) 7.10 8.05 -40.51 2 5 -1 94 367.506 16
Lo Low (pH 4.5-6) 4.20 11.14 -10.62 1 5 0 81 368.514 16
Lo Low (pH 4.5-6) 4.20 10.77 -11.18 1 5 0 81 368.514 16
Lo Low (pH 4.5-6) 4.20 10.76 -9.48 1 5 0 81 368.514 16

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP2-2-E Dual Specificity Phosphatase Cdc25B (cluster #2 Of 2), Eukaryotic Eukaryotes 5100 0.28 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 4700 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 4.5 0.45 Binding ≤ 1μM
MPIP2_MOUSE P30306 Dual Specificity Phosphatase Cdc25B, Mouse 2200 0.30 Binding ≤ 10μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 4.5 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cyclin A/B1 associated events during G2/M transition
Cyclin B2 mediated events
Growth hormone receptor signaling
Integrin alphaIIb beta3 signaling
Regulation of HSF1-mediated heat shock response
Regulation of IFNA signaling
Regulation of IFNG signaling
Regulation of the Fanconi anemia pathway

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

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