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BDBM536440

E3L023774
Internal ID: BDB023774
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB023774/BDB023774.sdf
Basic Properties
Compound ID
E3L023774
Internal ID
BDB023774
Molecular formula
C32H34ClFN8O6
Molecular weight
681.125000
Exact mass
680.227387
XLogP
2.3598
TPSA
170.0700
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
48 / 7
Activity summary
Kd unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
ODEMQYGZWDFSNH-INIZCTEOSA-N
SMILES
COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCN(C5COC5)C[C@@H]4C)ncc3Cl)c3nc4n(c(=O)c23)CCC4)c1F
Aliases
BDBM536440 (preferred) BDBM536440 (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:BDBM536440 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536440 Open - 10.7270/Q2Z60S71
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCN(C5COC5)C[C@@H]4C)ncc3Cl)c3nc4n(c(=O)c23)CCC4)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023774/BDB023774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023774/BDB023774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023774/BDB023774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023774/BDB023774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023774/BDB023774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM536440 Kd 27 nM High DOI: 10.7270/Q2Z60S71 1