< Back to small molecule database

BDBM582111

E3L028896
Internal ID: BDB028896
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028896/BDB028896.sdf
Basic Properties
Compound ID
E3L028896
Internal ID
BDB028896
Molecular formula
C26H25ClFN7O5
Molecular weight
569.981000
Exact mass
569.158973
XLogP
2.1777
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
PMPPXYPLUSVNHB-UHFFFAOYSA-N
SMILES
Cc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCOCC4)ncc3Cl)c3ncn(C)c(=O)c23)c1F
Aliases
BDBM582111 (preferred) 5-[7-[2-[(5-Chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methylbenzamide (source_name) BDBM582111 (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:BDBM582111 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582111 Open - 10.7270/Q22B92WK
PubChem CID155222472 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCOCC4)ncc3Cl)c3ncn(C)c(=O)c23)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028896/BDB028896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028896/BDB028896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028896/BDB028896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028896/BDB028896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028896/BDB028896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582111 Kd 2000 nM Low DOI: 10.7270/Q22B92WK 1