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BDBM582206

E3L028987
Internal ID: BDB028987
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028987/BDB028987.sdf
Basic Properties
Compound ID
E3L028987
Internal ID
BDB028987
Molecular formula
C28H30Cl2N8O5
Molecular weight
629.505000
Exact mass
628.171621
XLogP
2.3138
TPSA
160.8400
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 9.81000000 nM
1 activity record(s) imported
InChIKey
CDMKMJOTSCJROP-UHFFFAOYSA-N
SMILES
CN(C)CC1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cn2)CCO1
Aliases
BDBM582206 (preferred) BDBM582206 (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:BDBM582206 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582206 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cn2)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028987/BDB028987.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028987/BDB028987.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028987/BDB028987.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028987/BDB028987.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028987/BDB028987.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582206 Kd 9.81 nM Very high DOI: 10.7270/Q22B92WK 1