< Back to small molecule database

BDBM582319

E3L029094
Internal ID: BDB029094
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029094/BDB029094.sdf
Basic Properties
Compound ID
E3L029094
Internal ID
BDB029094
Molecular formula
C25H22Cl2FN7O5
Molecular weight
590.399000
Exact mass
589.104350
XLogP
2.5227
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 239.00000000 nM
1 activity record(s) imported
InChIKey
HBZXSSWNTOQFMQ-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2nc(N3CCOCC3)c(F)cc2Cl)c1=O
Aliases
BDBM582319 (preferred) 3-Chloro-5-[7-[2-[(3-chloro-5-fluoro-6-morpholin-4-yl-2-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582319 (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:BDBM582319 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582319 Open - 10.7270/Q22B92WK
PubChem CID155222689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2nc(N3CCOCC3)c(F)cc2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029094/BDB029094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029094/BDB029094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029094/BDB029094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029094/BDB029094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029094/BDB029094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582319 Kd 239 nM Moderate DOI: 10.7270/Q22B92WK 1