UCSF

ZINC36161296

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 41 No

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) 6.38 11.38 -60.45 1 9 -1 131 595.767 10
Lo Low (pH 4.5-6) 6.38 11.62 -51.27 3 9 1 129 597.783 10

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BAD-1-E Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic Eukaryotes 360 0.22 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 67 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 67 0.24 Binding ≤ 1μM
BAD_HUMAN Q92934 Bcl2-antagonist Of Cell Death (BAD), Human 0.8 0.31 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 67 0.24 Binding ≤ 10μM
BAD_HUMAN Q92934 Bcl2-antagonist Of Cell Death (BAD), Human 0.8 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BAD and translocation to mitochondria
AKT phosphorylates targets in the cytosol
BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members
Constitutive PI3K/AKT Signaling in Cancer
NRAGE signals death through JNK
The NLRP1 inflammasome

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