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BDBM582132

E3L028917
Internal ID: BDB028917
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028917/BDB028917.sdf
Basic Properties
Compound ID
E3L028917
Internal ID
BDB028917
Molecular formula
C26H24Cl2N6O5
Molecular weight
571.421000
Exact mass
570.118523
XLogP
2.9886
TPSA
144.7100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
Kd unknown 265.00000000 nM
1 activity record(s) imported
InChIKey
DTMBFSKDBOVSGU-UHFFFAOYSA-N
SMILES
Cn1ccc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O
Aliases
BDBM582132 (preferred) 3-Chloro-5-[1-[2-[(5-chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-5-methyl-4-oxopyrrolo[3,2-c]pyridin-3-yl]-2-hydroxybenzamide (source_name) BDBM582132 (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:BDBM582132 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582132 Open - 10.7270/Q22B92WK
PubChem CID155222546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028917/BDB028917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028917/BDB028917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028917/BDB028917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028917/BDB028917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028917/BDB028917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582132 Kd 265 nM Moderate DOI: 10.7270/Q22B92WK 1