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BDBM536516

E3L023850
Internal ID: BDB023850
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB023850/BDB023850.sdf
Basic Properties
Compound ID
E3L023850
Internal ID
BDB023850
Molecular formula
C30H31Cl2FN8O5
Molecular weight
673.533000
Exact mass
672.177850
XLogP
3.2442
TPSA
160.8400
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
46 / 6
Activity summary
Kd unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
PBGPTBJLOKADHP-AWEZNQCLSA-N
SMILES
COc1c(-c2cn(CC(=O)Nc3cc(N4CCN(C)C[C@@H]4C)nc(F)c3Cl)c3nc4n(c(=O)c23)CCC4)cc(C(N)=O)c(O)c1Cl
Aliases
BDBM536516 (preferred) BDBM536516 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM536516 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536516 Open - 10.7270/Q2Z60S71
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(-c2cn(CC(=O)Nc3cc(N4CCN(C)C[C@@H]4C)nc(F)c3Cl)c3nc4n(c(=O)c23)CCC4)cc(C(N)=O)c(O)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023850/BDB023850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023850/BDB023850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023850/BDB023850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023850/BDB023850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023850/BDB023850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM536516 Kd 450 nM Moderate DOI: 10.7270/Q2Z60S71 1