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BDBM582418

E3L029192
Internal ID: BDB029192
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029192/BDB029192.sdf
Basic Properties
Compound ID
E3L029192
Internal ID
BDB029192
Molecular formula
C29H32Cl2N8O4
Molecular weight
627.533000
Exact mass
626.192357
XLogP
3.3858
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
HQIMQAZHUKYNER-HNNXBMFYSA-N
SMILES
CCN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)c(C)nc43)c(Cl)cn2)[C@@H](C)C1
Aliases
BDBM582418 (preferred) BDBM582418 (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:BDBM582418 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582418 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)c(C)nc43)c(Cl)cn2)[C@@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029192/BDB029192.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029192/BDB029192.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029192/BDB029192.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029192/BDB029192.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029192/BDB029192.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582418 Kd 31 nM High DOI: 10.7270/Q22B92WK 1