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BDBM582119

E3L028904
Internal ID: BDB028904
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028904/BDB028904.sdf
Basic Properties
Compound ID
E3L028904
Internal ID
BDB028904
Molecular formula
C27H28Cl2N8O4
Molecular weight
599.479000
Exact mass
598.161057
XLogP
2.9853
TPSA
162.4700
HBA / HBD
8 / 4
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
XUJQPABRTPOMNU-ZDUSSCGKSA-N
SMILES
Cc1nc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)ncc2Cl)c(=O)[nH]1
Aliases
BDBM582119 (preferred) BDBM582119 (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:BDBM582119 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582119 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)ncc2Cl)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028904/BDB028904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028904/BDB028904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028904/BDB028904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028904/BDB028904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028904/BDB028904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582119 Kd 12 nM High DOI: 10.7270/Q22B92WK 1