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BDBM50633533

E3L064445
Internal ID: BDB064445
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064445/BDB064445.sdf
Basic Properties
Compound ID
E3L064445
Internal ID
BDB064445
Molecular formula
C23H26Br2N10O2
Molecular weight
634.337000
Exact mass
632.060694
XLogP
2.2692
TPSA
188.3200
HBA / HBD
6 / 7
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 33000.00000000 nM
1 activity record(s) imported
InChIKey
NXOHZQPKOIIHJL-AJLCLMPTSA-N
SMILES
Cn1cc(Br)cc1C(=O)NC[C@@H]1[C@@H](CNC(=O)c2ccc(Br)[nH]2)Cc2nc(N)[nH]c2[C@H]1c1c[nH]c(N)n1
Aliases
BDBM50633533 (preferred) BDBM50633533 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50633533 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50633533 Open - 10.1021/acs.jnatprod.3c00803 PMID: 38375796
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(Br)cc1C(=O)NC[C@@H]1[C@@H](CNC(=O)c2ccc(Br)[nH]2)Cc2nc(N)[nH]c2[C@H]1c1c[nH]c(N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064445/BDB064445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064445/BDB064445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064445/BDB064445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064445/BDB064445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064445/BDB064445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50633533 IC50 33000 nM Low DOI: 10.1021/acs.jnatprod.3c00803
PMID: 38375796 		1