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BDBM582199

E3L028980
Internal ID: BDB028980
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028980/BDB028980.sdf
Basic Properties
Compound ID
E3L028980
Internal ID
BDB028980
Molecular formula
C21H14ClF3N6O4
Molecular weight
506.828000
Exact mass
506.071715
XLogP
2.3109
TPSA
145.1300
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 567.00000000 nM
1 activity record(s) imported
InChIKey
ZDMLYECIQYMUAH-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(F)nc(F)c2F)c1=O
Aliases
BDBM582199 (preferred) 3-Chloro-2-hydroxy-5-[3-methyl-4-oxo-7-[2-oxo-2-[(2,3,6-trifluoro-4-pyridinyl)amino]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (source_name) BDBM582199 (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:BDBM582199 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582199 Open - 10.7270/Q22B92WK
PubChem CID139405597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(F)nc(F)c2F)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028980/BDB028980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028980/BDB028980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028980/BDB028980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028980/BDB028980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028980/BDB028980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582199 Kd 567 nM Moderate DOI: 10.7270/Q22B92WK 1