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BDBM50611425

E3L063086
Internal ID: BDB063086
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB063086/BDB063086.sdf
Basic Properties
Compound ID
E3L063086
Internal ID
BDB063086
Molecular formula
C24H30Br2N10O2
Molecular weight
650.380000
Exact mass
648.091994
XLogP
1.4287
TPSA
173.1700
HBA / HBD
7 / 6
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 18000.00000000 nM
1 activity record(s) imported
InChIKey
JTXKGAOLVQSFSM-PMKPFYNHSA-N
SMILES
Cn1cccc1C(=O)NC[C@H]1CC2N=C(N)NC2[C@@H](c2c[nH]c(N)n2)[C@@H]1CNC(=O)c1cc(Br)c(Br)n1C
Aliases
BDBM50611425 (preferred) BDBM50611425 (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:BDBM50611425 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611425 Open - 10.7270/Q2NC65D1 PMID: 36496202
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cccc1C(=O)NC[C@H]1CC2N=C(N)NC2[C@@H](c2c[nH]c(N)n2)[C@@H]1CNC(=O)c1cc(Br)c(Br)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063086/BDB063086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063086/BDB063086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063086/BDB063086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063086/BDB063086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063086/BDB063086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50611425 IC50 18000 nM Low DOI: 10.7270/Q2NC65D1
PMID: 36496202 		1