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BDBM227077

E3L011012
Internal ID: BDB011012
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB011012/BDB011012.sdf
Basic Properties
Compound ID
E3L011012
Internal ID
BDB011012
Molecular formula
C29H33F2N7O2
Molecular weight
549.626000
Exact mass
549.266380
XLogP
4.3020
TPSA
90.9600
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
MFZFONNELXWQDP-XFLNKKNVSA-N
SMILES
C[C@H]1CCCN(Cc2cc3c(=O)n(-c4cc([C@]5(c6nncn6C)C[C@@H](C)C5)cc(OCF)n4)cnc3cc2F)C1
Aliases
BDBM227077 (preferred) BDBM227077 (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:BDBM227077 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227077 Open - 10.7270/Q2377FJ5
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc3c(=O)n(-c4cc([C@]5(c6nncn6C)C[C@@H](C)C5)cc(OCF)n4)cnc3cc2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011012/BDB011012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011012/BDB011012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011012/BDB011012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011012/BDB011012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011012/BDB011012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227077 IC50 <20 nM High DOI: 10.7270/Q2377FJ5 1