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BDBM582257

E3L029035
Internal ID: BDB029035
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029035/BDB029035.sdf
Basic Properties
Compound ID
E3L029035
Internal ID
BDB029035
Molecular formula
C29H29ClF4N8O5
Molecular weight
681.047000
Exact mass
680.188557
XLogP
2.6841
TPSA
171.8400
HBA / HBD
9 / 4
Rotatable bonds
7
Heavy atoms / rings
47 / 5
Activity summary
Kd unknown 196.00000000 nM
1 activity record(s) imported
InChIKey
NWKHJNIHKLYXGI-ZDUSSCGKSA-N
SMILES
C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(CO)c3F)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1
Aliases
BDBM582257 (preferred) BDBM582257 (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:BDBM582257 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582257 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(CO)c3F)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029035/BDB029035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029035/BDB029035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029035/BDB029035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029035/BDB029035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029035/BDB029035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582257 Kd 196 nM Moderate DOI: 10.7270/Q22B92WK 1