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BDBM582468

E3L029242
Internal ID: BDB029242
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029242/BDB029242.sdf
Basic Properties
Compound ID
E3L029242
Internal ID
BDB029242
Molecular formula
C24H21ClF3N7O5
Molecular weight
579.923000
Exact mass
579.124479
XLogP
2.1052
TPSA
177.3900
HBA / HBD
8 / 5
Rotatable bonds
9
Heavy atoms / rings
40 / 4
Activity summary
Kd unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
GQLBEENRLBHERD-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(NCCCO)nc(F)c2Cl)c1=O
Aliases
BDBM582468 (preferred) 5-[7-[2-[[3-Chloro-2-fluoro-6-(3-hydroxypropylamino)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (source_name) BDBM582468 (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:BDBM582468 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582468 Open - 10.7270/Q22B92WK
PubChem CID139391076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(NCCCO)nc(F)c2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029242/BDB029242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029242/BDB029242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029242/BDB029242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029242/BDB029242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029242/BDB029242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582468 Kd 19 nM High DOI: 10.7270/Q22B92WK 1