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BDBM582133

E3L028918
Internal ID: BDB028918
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028918/BDB028918.sdf
Basic Properties
Compound ID
E3L028918
Internal ID
BDB028918
Molecular formula
C27H27ClN6O5
Molecular weight
551.003000
Exact mass
550.173146
XLogP
2.6436
TPSA
144.7100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
Kd unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
GIXFFTDCLVXPBK-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cn(CC(=O)Nc3cc(N4CCOCC4)ncc3Cl)c3ccn(C)c(=O)c23)cc(C(N)=O)c1O
Aliases
BDBM582133 (preferred) 5-[1-[2-[(5-Chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-5-methyl-4-oxopyrrolo[3,2-c]pyridin-3-yl]-2-hydroxy-3-methylbenzamide (source_name) BDBM582133 (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:BDBM582133 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582133 Open - 10.7270/Q22B92WK
PubChem CID155222624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cn(CC(=O)Nc3cc(N4CCOCC4)ncc3Cl)c3ccn(C)c(=O)c23)cc(C(N)=O)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028918/BDB028918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028918/BDB028918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028918/BDB028918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028918/BDB028918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028918/BDB028918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582133 Kd 2200 nM Low DOI: 10.7270/Q22B92WK 1