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BDBM582114

E3L028899
Internal ID: BDB028899
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028899/BDB028899.sdf
Basic Properties
Compound ID
E3L028899
Internal ID
BDB028899
Molecular formula
C27H28ClN7O6
Molecular weight
582.017000
Exact mass
581.178959
XLogP
2.0472
TPSA
166.8300
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
VMXZYKPFUSBLSX-UHFFFAOYSA-N
SMILES
COc1cc(-c2cn(CC(=O)Nc3cc(N4CCOCC4)ncc3Cl)c3nc(C)n(C)c(=O)c23)cc(C(N)=O)c1O
Aliases
BDBM582114 (preferred) 5-[7-[2-[(5-Chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide (source_name) BDBM582114 (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:BDBM582114 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582114 Open - 10.7270/Q22B92WK
PubChem CID139405355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2cn(CC(=O)Nc3cc(N4CCOCC4)ncc3Cl)c3nc(C)n(C)c(=O)c23)cc(C(N)=O)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028899/BDB028899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028899/BDB028899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028899/BDB028899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028899/BDB028899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028899/BDB028899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582114 Kd 7 nM Very high DOI: 10.7270/Q22B92WK 1