< Back to small molecule database

BDBM582177

E3L028961
Internal ID: BDB028961
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028961/BDB028961.sdf
Basic Properties
Compound ID
E3L028961
Internal ID
BDB028961
Molecular formula
C27H27Cl2FN8O4
Molecular weight
617.469000
Exact mass
616.151635
XLogP
2.8264
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 470.00000000 nM
3 activity record(s) imported
InChIKey
UUBZSBJVJMKQMU-ZDUSSCGKSA-N
SMILES
C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(Cl)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
Aliases
BDBM582177 (preferred) BDBM582177 (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:BDBM582177 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582177 Open - 10.7270/Q2M049MH; 10.7270/Q22B92WK PMID: 36793435
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(Cl)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028961/BDB028961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028961/BDB028961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028961/BDB028961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028961/BDB028961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028961/BDB028961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582177 Kd 470 nM Moderate DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582177 Kd 470 nM Moderate DOI: 10.7270/Q22B92WK 1