< Back to small molecule database

BDBM582346

E3L029121
Internal ID: BDB029121
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029121/BDB029121.sdf
Basic Properties
Compound ID
E3L029121
Internal ID
BDB029121
Molecular formula
C30H31ClF2N8O4
Molecular weight
641.079000
Exact mass
640.212486
XLogP
3.2348
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
45 / 6
Activity summary
Kd unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
WQHZETSXUUBYRZ-HNNXBMFYSA-N
SMILES
C[C@H]1CN(C2CCC2)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
Aliases
BDBM582346 (preferred) BDBM582346 (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:BDBM582346 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582346 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(C2CCC2)CCN1c1cc(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/BDB029121/BDB029121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029121/BDB029121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029121/BDB029121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029121/BDB029121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029121/BDB029121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582346 Kd 42 nM High DOI: 10.7270/Q22B92WK 1