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BDBM582245

E3L029024
Internal ID: BDB029024
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029024/BDB029024.sdf
Basic Properties
Compound ID
E3L029024
Internal ID
BDB029024
Molecular formula
C24H23ClF3N5O6
Molecular weight
569.924000
Exact mass
569.128896
XLogP
2.3928
TPSA
158.5400
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 3880.00000000 nM
1 activity record(s) imported
InChIKey
PJELQKOEWLUNRC-OEMAIJDKSA-N
SMILES
Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)NC2CCCC[C@H]2OC(=O)C(F)(F)F)c1=O
Aliases
BDBM582245 (preferred) [(1R)-2-[[2-[5-(3-carbamoyl-5-chloro-4-hydroxyphenyl)-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]cyclohexyl] 2,2,2-trifluoroacetate (source_name) BDBM582245 (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:BDBM582245 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582245 Open - 10.7270/Q22B92WK
PubChem CID168511416 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)NC2CCCC[C@H]2OC(=O)C(F)(F)F)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029024/BDB029024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029024/BDB029024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029024/BDB029024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029024/BDB029024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029024/BDB029024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582245 Kd 3880 nM Low DOI: 10.7270/Q22B92WK 1