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BDBM582465

E3L029239
Internal ID: BDB029239
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029239/BDB029239.sdf
Basic Properties
Compound ID
E3L029239
Internal ID
BDB029239
Molecular formula
C32H30ClFN10O4
Molecular weight
673.109000
Exact mass
672.212405
XLogP
2.0327
TPSA
169.4300
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
48 / 6
Activity summary
Kd unknown 4.58000000 nM
1 activity record(s) imported
InChIKey
CKJQCEPCBCVCFG-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(F)c(O)c(C(N)=O)c4)c4c(=O)n(CC#Cc5cnn(C)c5)cnc43)c(Cl)cn2)CC1
Aliases
BDBM582465 (preferred) BDBM582465 (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:BDBM582465 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582465 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(F)c(O)c(C(N)=O)c4)c4c(=O)n(CC#Cc5cnn(C)c5)cnc43)c(Cl)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029239/BDB029239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029239/BDB029239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029239/BDB029239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029239/BDB029239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029239/BDB029239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582465 Kd 4.58 nM Very high DOI: 10.7270/Q22B92WK 1