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BDBM582225

E3L029006
Internal ID: BDB029006
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029006/BDB029006.sdf
Basic Properties
Compound ID
E3L029006
Internal ID
BDB029006
Molecular formula
C27H24ClF4N7O5
Molecular weight
637.978000
Exact mass
637.146357
XLogP
3.2766
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
44 / 5
Activity summary
Kd unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
DDPSKXAROHNLOJ-LBPRGKRZSA-N
SMILES
C[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1
Aliases
BDBM582225 (preferred) BDBM582225 (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:BDBM582225 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582225 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029006/BDB029006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029006/BDB029006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029006/BDB029006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029006/BDB029006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029006/BDB029006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582225 Kd 49 nM High DOI: 10.7270/Q22B92WK 1