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BDBM747553

E3L038545
Internal ID: BDB038545
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038545/BDB038545.sdf
Basic Properties
Compound ID
E3L038545
Internal ID
BDB038545
Molecular formula
C46H54BF5N12O5
Molecular weight
960.819000
Exact mass
960.435334
XLogP
5.5890
TPSA
170.5200
HBA / HBD
11 / 3
Rotatable bonds
22
Heavy atoms / rings
69 / 8
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
JYKOGEKVABDBJG-UHFFFAOYSA-N
SMILES
CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(CNCCOCCOCCOCCNC(=O)CCc4ccc5n4[B-](F)(F)[N+]4=C(C)C=C(C)C4=C5)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM747553 (preferred) BDBM747553 (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:BDBM747553 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747553 Open - 10.7270/Q279498Q
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(CNCCOCCOCCOCCNC(=O)CCc4ccc5n4[B-](F)(F)[N+]4=C(C)C=C(C)C4=C5)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038545/BDB038545.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038545/BDB038545.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038545/BDB038545.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038545/BDB038545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038545/BDB038545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747553 IC50 30000 nM Low DOI: 10.7270/Q279498Q 1