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BDBM582372

E3L029146
Internal ID: BDB029146
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029146/BDB029146.sdf
Basic Properties
Compound ID
E3L029146
Internal ID
BDB029146
Molecular formula
C22H16Cl2N6O6
Molecular weight
531.312000
Exact mass
530.050838
XLogP
3.0602
TPSA
175.3800
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
Kd unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
NWWZNYFPLQARNB-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1=O
Aliases
BDBM582372 (preferred) 3-Chloro-5-[7-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582372 (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:BDBM582372 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582372 Open - 10.7270/Q22B92WK
PubChem CID155222471 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)Nc2ccc([N+](=O)[O-])cc2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029146/BDB029146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029146/BDB029146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029146/BDB029146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029146/BDB029146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029146/BDB029146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582372 Kd 38 nM High DOI: 10.7270/Q22B92WK 1