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BDBM723409

E3L036011
Internal ID: BDB036011
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB036011/BDB036011.sdf
Basic Properties
Compound ID
E3L036011
Internal ID
BDB036011
Molecular formula
C23H26N6O
Molecular weight
402.502000
Exact mass
402.216809
XLogP
3.7592
TPSA
85.5900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
GMFIZVTXPICVJA-RJSOSXLCSA-N
SMILES
Cc1cc(C(=O)Nc2cccc([C@]3(c4nncn4C)C[C@H](C)C3)c2)nc(C2CC2)n1
Aliases
BDBM723409 (preferred) BDBM723409 (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:BDBM723409 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM723409 Open - 10.7270/Q2251PQ1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cccc([C@]3(c4nncn4C)C[C@H](C)C3)c2)nc(C2CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036011/BDB036011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036011/BDB036011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036011/BDB036011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036011/BDB036011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036011/BDB036011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component
BindingDB:BDBM723409 IC50 275 nM Moderate DOI: 10.7270/Q2251PQ1 1