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BDBM582341

E3L029116
Internal ID: BDB029116
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029116/BDB029116.sdf
Basic Properties
Compound ID
E3L029116
Internal ID
BDB029116
Molecular formula
C26H24ClF2N7O5
Molecular weight
587.971000
Exact mass
587.149551
XLogP
2.3969
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
WXNODKMPGWXJBK-GFCCVEGCSA-N
SMILES
CO[C@@H]1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)C1
Aliases
BDBM582341 (preferred) 5-[7-[2-[[5-chloro-2-[(3R)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (source_name) BDBM582341 (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:BDBM582341 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582341 Open - 10.7270/Q22B92WK
PubChem CID155222781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H]1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029116/BDB029116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029116/BDB029116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029116/BDB029116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029116/BDB029116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029116/BDB029116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582341 Kd 55 nM High DOI: 10.7270/Q22B92WK 1