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BDBM582200

E3L028981
Internal ID: BDB028981
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028981/BDB028981.sdf
Basic Properties
Compound ID
E3L028981
Internal ID
BDB028981
Molecular formula
C23H18Cl2N6O4
Molecular weight
513.341000
Exact mass
512.076658
XLogP
3.1900
TPSA
145.1300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 51.00000000 nM
1 activity record(s) imported
InChIKey
REPNLOMYGONEPY-UHFFFAOYSA-N
SMILES
C=Cc1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
Aliases
BDBM582200 (preferred) 3-Chloro-5-[7-[2-[(5-chloro-2-ethenyl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582200 (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:BDBM582200 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582200 Open - 10.7270/Q22B92WK
PubChem CID139405599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=Cc1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028981/BDB028981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028981/BDB028981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028981/BDB028981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028981/BDB028981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028981/BDB028981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582200 Kd 51 nM High DOI: 10.7270/Q22B92WK 1