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BDBM582402

E3L029176
Internal ID: BDB029176
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029176/BDB029176.sdf
Basic Properties
Compound ID
E3L029176
Internal ID
BDB029176
Molecular formula
C29H32Cl2N8O5
Molecular weight
643.532000
Exact mass
642.187271
XLogP
2.7039
TPSA
160.8400
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
Kd unknown 5.95000000 nM
1 activity record(s) imported
InChIKey
BDMNGSJRUQTTCV-INIZCTEOSA-N
SMILES
COCCN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cn2)[C@@H](C)C1
Aliases
BDBM582402 (preferred) BDBM582402 (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:BDBM582402 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582402 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cn2)[C@@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029176/BDB029176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029176/BDB029176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029176/BDB029176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029176/BDB029176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029176/BDB029176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582402 Kd 5.95 nM Very high DOI: 10.7270/Q22B92WK 1