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BDBM582339

E3L029114
Internal ID: BDB029114
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029114/BDB029114.sdf
Basic Properties
Compound ID
E3L029114
Internal ID
BDB029114
Molecular formula
C28H30Cl2N8O4
Molecular weight
613.506000
Exact mass
612.176707
XLogP
3.0774
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
NQKUWAIKXADZDV-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cn2)C(C)(C)C1
Aliases
BDBM582339 (preferred) 3-Chloro-5-[7-[2-[[5-chloro-2-(2,2,4-trimethylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582339 (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:BDBM582339 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582339 Open - 10.7270/Q22B92WK
PubChem CID155222423 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cn2)C(C)(C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029114/BDB029114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029114/BDB029114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029114/BDB029114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029114/BDB029114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029114/BDB029114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582339 Kd 60 nM High DOI: 10.7270/Q22B92WK 1