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BDBM582368

E3L029142
Internal ID: BDB029142
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029142/BDB029142.sdf
Basic Properties
Compound ID
E3L029142
Internal ID
BDB029142
Molecular formula
C23H18ClF3N6O5
Molecular weight
550.881000
Exact mass
550.097930
XLogP
2.6279
TPSA
154.3600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
MRUIOSIXEQCMQJ-UHFFFAOYSA-N
SMILES
COc1ncc(Cl)c(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)c(C)nc32)c1F
Aliases
BDBM582368 (preferred) 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]-3,4-difluoro-2-hydroxybenzamide (source_name) BDBM582368 (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:BDBM582368 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582368 Open - 10.7270/Q22B92WK
PubChem CID155222790 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(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)c(C)nc32)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029142/BDB029142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029142/BDB029142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029142/BDB029142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029142/BDB029142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029142/BDB029142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582368 Kd 240 nM Moderate DOI: 10.7270/Q22B92WK 1