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BDBM50611428

E3L063089
Internal ID: BDB063089
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB063089/BDB063089.sdf
Basic Properties
Compound ID
E3L063089
Internal ID
BDB063089
Molecular formula
C23H27Br3N10O2
Molecular weight
715.249000
Exact mass
711.986856
XLogP
2.1808
TPSA
184.0300
HBA / HBD
7 / 7
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 18000.00000000 nM
1 activity record(s) imported
InChIKey
NOOCMNMQARFFEM-PBAWDLSSSA-N
SMILES
Cn1c(C(=O)NC[C@H]2CC3N=C(N)NC3[C@@H](c3c[nH]c(N)n3)[C@@H]2CNC(=O)c2cc(Br)c[nH]2)cc(Br)c1Br
Aliases
BDBM50611428 (preferred) BDBM50611428 (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:BDBM50611428 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611428 Open - 10.7270/Q2NC65D1 PMID: 36496202
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(C(=O)NC[C@H]2CC3N=C(N)NC3[C@@H](c3c[nH]c(N)n3)[C@@H]2CNC(=O)c2cc(Br)c[nH]2)cc(Br)c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063089/BDB063089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063089/BDB063089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063089/BDB063089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063089/BDB063089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063089/BDB063089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50611428 IC50 18000 nM Low DOI: 10.7270/Q2NC65D1
PMID: 36496202 		1