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BDBM536452

E3L023786
Internal ID: BDB023786
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB023786/BDB023786.sdf
Basic Properties
Compound ID
E3L023786
Internal ID
BDB023786
Molecular formula
C28H25ClF2N6O5
Molecular weight
598.994000
Exact mass
598.154302
XLogP
3.0226
TPSA
144.7100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
Kd unknown 141.00000000 nM
1 activity record(s) imported
InChIKey
NCVXXLOPDSGPAS-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(-c2cn(CC(=O)Nc3cc(N4CCOCC4)ccc3Cl)c3nc4n(c(=O)c23)CCC4)c(F)c(F)c1O
Aliases
BDBM536452 (preferred) 5-(1-(2-((2-chloro-5-morpholinophenyl) amino)-2-oxoethyl)-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl)-3,4-difluoro-2-hydroxy-benzamide (source_name) BDBM536452 (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:BDBM536452 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536452 Open - 10.7270/Q2Z60S71
PubChem CID156087280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(-c2cn(CC(=O)Nc3cc(N4CCOCC4)ccc3Cl)c3nc4n(c(=O)c23)CCC4)c(F)c(F)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023786/BDB023786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023786/BDB023786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023786/BDB023786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023786/BDB023786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023786/BDB023786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM536452 Kd 141 nM Moderate DOI: 10.7270/Q2Z60S71 1