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BDBM582134

E3L028919
Internal ID: BDB028919
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028919/BDB028919.sdf
Basic Properties
Compound ID
E3L028919
Internal ID
BDB028919
Molecular formula
C24H23ClN8O5
Molecular weight
538.952000
Exact mass
538.147994
XLogP
1.1252
TPSA
170.4900
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
Kd unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
LAMMTJMPTKVINB-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3cc(C(N)=O)c(O)cn3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O
Aliases
BDBM582134 (preferred) 2-[7-[2-[(5-Chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxypyridine-4-carboxamide (source_name) BDBM582134 (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:BDBM582134 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582134 Open - 10.7270/Q22B92WK
PubChem CID139391051 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)cn3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028919/BDB028919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028919/BDB028919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028919/BDB028919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028919/BDB028919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028919/BDB028919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582134 Kd 250 nM Moderate DOI: 10.7270/Q22B92WK 1