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BDBM582078

E3L028881
Internal ID: BDB028881
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028881/BDB028881.sdf
Basic Properties
Compound ID
E3L028881
Internal ID
BDB028881
Molecular formula
C25H24ClN7O5
Molecular weight
537.964000
Exact mass
537.152745
XLogP
1.7302
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
Kd unknown 38.00000000 nM
3 activity record(s) imported
InChIKey
YBIRSGSQXIUNKC-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3ccc(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O
Aliases
BDBM582078 (preferred) 5-[7-[2-[(5-Chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582078 (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:BDBM582078 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582078 Open - 10.7270/Q2M049MH; 10.7270/Q22B92WK PMID: 36793435
PubChem CID139405340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(c(-c3ccc(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028881/BDB028881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028881/BDB028881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028881/BDB028881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028881/BDB028881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028881/BDB028881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582078 Kd 38 nM High DOI: 10.7270/Q22B92WK 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582078 Kd 38 nM High DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records