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BDBM582260

E3L029038
Internal ID: BDB029038
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029038/BDB029038.sdf
Basic Properties
Compound ID
E3L029038
Internal ID
BDB029038
Molecular formula
C29H32Cl2N8O5
Molecular weight
643.532000
Exact mass
642.187271
XLogP
3.2282
TPSA
160.8400
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
Kd unknown 157.00000000 nM
1 activity record(s) imported
InChIKey
UXFCYJFUTICLSQ-HNNXBMFYSA-N
SMILES
CCN(C)c1nc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOC[C@@H]3C)ncc2Cl)c(=O)n1C
Aliases
BDBM582260 (preferred) BDBM582260 (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:BDBM582260 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582260 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C)c1nc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOC[C@@H]3C)ncc2Cl)c(=O)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029038/BDB029038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029038/BDB029038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029038/BDB029038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029038/BDB029038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029038/BDB029038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582260 Kd 157 nM Moderate DOI: 10.7270/Q22B92WK 1