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BDBM582155

E3L028939
Internal ID: BDB028939
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028939/BDB028939.sdf
Basic Properties
Compound ID
E3L028939
Internal ID
BDB028939
Molecular formula
C26H25Cl2N7O6
Molecular weight
602.435000
Exact mass
601.124337
XLogP
2.3882
TPSA
177.6900
HBA / HBD
9 / 4
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 7.76000000 nM
1 activity record(s) imported
InChIKey
BDHPSTDUOHSONI-AWEZNQCLSA-N
SMILES
COC[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)[nH]cnc32)c(Cl)cn1
Aliases
BDBM582155 (preferred) 3-chloro-5-[7-[2-[[5-chloro-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582155 (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:BDBM582155 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582155 Open - 10.7270/Q22B92WK
PubChem CID155222602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)[nH]cnc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028939/BDB028939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028939/BDB028939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028939/BDB028939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028939/BDB028939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028939/BDB028939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582155 Kd 7.76 nM Very high DOI: 10.7270/Q22B92WK 1