< Back to small molecule database

BDBM582324

E3L029099
Internal ID: BDB029099
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029099/BDB029099.sdf
Basic Properties
Compound ID
E3L029099
Internal ID
BDB029099
Molecular formula
C22H17ClF2N6O4
Molecular weight
502.865000
Exact mass
502.096787
XLogP
2.4802
TPSA
145.1300
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 145.00000000 nM
1 activity record(s) imported
InChIKey
BBZSAIDFDXDVMM-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
Aliases
BDBM582324 (preferred) 5-[7-[2-[(5-Chloro-2-methyl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (source_name) BDBM582324 (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:BDBM582324 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582324 Open - 10.7270/Q22B92WK
PubChem CID155222756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029099/BDB029099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029099/BDB029099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029099/BDB029099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029099/BDB029099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029099/BDB029099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582324 Kd 145 nM Moderate DOI: 10.7270/Q22B92WK 1