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BDBM582369

E3L029143
Internal ID: BDB029143
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029143/BDB029143.sdf
Basic Properties
Compound ID
E3L029143
Internal ID
BDB029143
Molecular formula
C23H19Cl2FN6O5
Molecular weight
549.346000
Exact mass
548.077801
XLogP
3.0031
TPSA
154.3600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
Kd unknown 342.00000000 nM
1 activity record(s) imported
InChIKey
REAARDRHJRDGFT-UHFFFAOYSA-N
SMILES
COc1ncc(Cl)c(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)c(C)nc32)c1F
Aliases
BDBM582369 (preferred) 3-Chloro-5-[7-[2-[(5-chloro-3-fluoro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582369 (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:BDBM582369 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582369 Open - 10.7270/Q22B92WK
PubChem CID155222757 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(Cl)c(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)c(C)nc32)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029143/BDB029143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029143/BDB029143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029143/BDB029143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029143/BDB029143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029143/BDB029143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582369 Kd 342 nM Moderate DOI: 10.7270/Q22B92WK 1