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BDBM582406

E3L029180
Internal ID: BDB029180
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029180/BDB029180.sdf
Basic Properties
Compound ID
E3L029180
Internal ID
BDB029180
Molecular formula
C25H22ClF2N7O4
Molecular weight
557.945000
Exact mass
557.138986
XLogP
2.7720
TPSA
148.3700
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
Kd unknown 5.85000000 nM
1 activity record(s) imported
InChIKey
DVDYRYDFNIMDNR-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3cc(F)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCCC3)nc(F)c2Cl)c1=O
Aliases
BDBM582406 (preferred) 5-[7-[2-[(3-Chloro-2-fluoro-6-pyrrolidin-1-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide (source_name) BDBM582406 (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:BDBM582406 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582406 Open - 10.7270/Q22B92WK
PubChem CID139405350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(c(-c3cc(F)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCCC3)nc(F)c2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029180/BDB029180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029180/BDB029180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029180/BDB029180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029180/BDB029180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029180/BDB029180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582406 Kd 5.85 nM Very high DOI: 10.7270/Q22B92WK 1