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BDBM536487

E3L023821
Internal ID: BDB023821
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB023821/BDB023821.sdf
Basic Properties
Compound ID
E3L023821
Internal ID
BDB023821
Molecular formula
C29H28Cl2FN7O5
Molecular weight
644.491000
Exact mass
643.151301
XLogP
3.5664
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
44 / 6
Activity summary
Kd unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
UHLSPCYTRWSAEL-KZUDCZAMSA-N
SMILES
CC1Cc2nc3c(c(-c4cc(Cl)c(O)c(C(N)=O)c4)cn3CC(=O)Nc3cc(N4CCOC[C@@H]4C)nc(F)c3Cl)c(=O)n2C1
Aliases
BDBM536487 (preferred) BDBM536487 (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:BDBM536487 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536487 Open - 10.7270/Q2Z60S71
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1Cc2nc3c(c(-c4cc(Cl)c(O)c(C(N)=O)c4)cn3CC(=O)Nc3cc(N4CCOC[C@@H]4C)nc(F)c3Cl)c(=O)n2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023821/BDB023821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023821/BDB023821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023821/BDB023821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023821/BDB023821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023821/BDB023821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM536487 Kd 16 nM High DOI: 10.7270/Q2Z60S71 1