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BDBM582438

E3L029212
Internal ID: BDB029212
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029212/BDB029212.sdf
Basic Properties
Compound ID
E3L029212
Internal ID
BDB029212
Molecular formula
C27H25ClF2N8O4
Molecular weight
598.998000
Exact mass
598.165535
XLogP
2.0645
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
Kd unknown 157.00000000 nM
1 activity record(s) imported
InChIKey
FFALFAMQBILCKR-UHFFFAOYSA-N
SMILES
CN1CC2CC(C1)N2c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
Aliases
BDBM582438 (preferred) BDBM582438 (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:BDBM582438 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582438 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC2CC(C1)N2c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029212/BDB029212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029212/BDB029212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029212/BDB029212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029212/BDB029212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029212/BDB029212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582438 Kd 157 nM Moderate DOI: 10.7270/Q22B92WK 1