< Back to small molecule database

BDBM582142

E3L028926
Internal ID: BDB028926
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028926/BDB028926.sdf
Basic Properties
Compound ID
E3L028926
Internal ID
BDB028926
Molecular formula
C27H27Cl2N7O6
Molecular weight
616.462000
Exact mass
615.139987
XLogP
2.3986
TPSA
166.8300
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
JFVKRSXEMXWPOD-HNNXBMFYSA-N
SMILES
COC[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
Aliases
BDBM582142 (preferred) BDBM582142 (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:BDBM582142 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582142 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028926/BDB028926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028926/BDB028926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028926/BDB028926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028926/BDB028926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028926/BDB028926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582142 Kd 11 nM High DOI: 10.7270/Q22B92WK 1