UCSF

ZINC01639112

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 22 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) 4.82 -0.99 -8.06 2 2 0 40 290.362 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B2CL1-1-E Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic Eukaryotes 8500 0.32 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.34 Binding ≤ 10μM
Q49PX0-1-V N1L (cluster #1 Of 1), Viral Viruses 900 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q49PX0_9POXV Q49PX0 N1L, 9poxv 900 0.38 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 4700 0.34 Binding ≤ 10μM
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 8500 0.32 Binding ≤ 10μM
Q49PX0_9POXV Q49PX0 N1L, 9poxv 1800 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BAD and translocation to mitochondria
BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members
The NLRP1 inflammasome

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