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BDBM582387

E3L029161
Internal ID: BDB029161
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029161/BDB029161.sdf
Basic Properties
Compound ID
E3L029161
Internal ID
BDB029161
Molecular formula
C27H25Cl2F2N7O5
Molecular weight
636.443000
Exact mass
635.126229
XLogP
3.1676
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
DLSUHCGBLHFQSS-AEFFLSMTSA-N
SMILES
CO[C@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)c(C)nc43)c(Cl)c(F)n2)C[C@H]1F
Aliases
BDBM582387 (preferred) BDBM582387 (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:BDBM582387 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582387 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)c(C)nc43)c(Cl)c(F)n2)C[C@H]1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029161/BDB029161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029161/BDB029161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029161/BDB029161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029161/BDB029161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029161/BDB029161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582387 Kd 28 nM High DOI: 10.7270/Q22B92WK 1