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BDBM582184

E3L028965
Internal ID: BDB028965
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028965/BDB028965.sdf
Basic Properties
Compound ID
E3L028965
Internal ID
BDB028965
Molecular formula
C28H30ClFN8O5
Molecular weight
613.050000
Exact mass
612.201172
XLogP
2.2279
TPSA
169.6300
HBA / HBD
9 / 4
Rotatable bonds
7
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 229.00000000 nM
1 activity record(s) imported
InChIKey
VUPFPCNNROMJPN-OKILXGFUSA-N
SMILES
COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4C[C@@H](C)N[C@@H](C)C4)ncc3Cl)c3ncn(C)c(=O)c23)c1F
Aliases
BDBM582184 (preferred) BDBM582184 (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:BDBM582184 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582184 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4C[C@@H](C)N[C@@H](C)C4)ncc3Cl)c3ncn(C)c(=O)c23)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028965/BDB028965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028965/BDB028965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028965/BDB028965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028965/BDB028965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028965/BDB028965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582184 Kd 229 nM Moderate DOI: 10.7270/Q22B92WK 1