< Back to small molecule database

BDBM582309

E3L029084
Internal ID: BDB029084
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029084/BDB029084.sdf
Basic Properties
Compound ID
E3L029084
Internal ID
BDB029084
Molecular formula
C25H21ClF3N7O5
Molecular weight
591.934000
Exact mass
591.124479
XLogP
2.1475
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
ULCZKMMWMAYEFC-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCOCC3)nc(F)c2Cl)c1=O
Aliases
BDBM582309 (preferred) 5-[7-[2-[(3-Chloro-2-fluoro-6-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (source_name) BDBM582309 (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:BDBM582309 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582309 Open - 10.7270/Q22B92WK
PubChem CID155222765 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCOCC3)nc(F)c2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029084/BDB029084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029084/BDB029084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029084/BDB029084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029084/BDB029084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029084/BDB029084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582309 Kd 52 nM High DOI: 10.7270/Q22B92WK 1