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BDBM757980

E3L040033
Internal ID: BDB040033
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040033/BDB040033.sdf
Basic Properties
Compound ID
E3L040033
Internal ID
BDB040033
Molecular formula
C29H33F4N5O3
Molecular weight
575.607000
Exact mass
575.251953
XLogP
4.5659
TPSA
83.7200
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 270.00000000 nM
1 activity record(s) imported
InChIKey
FVJRZBNAUHWYCB-XMMPIXPASA-N
SMILES
CN(CCC(C)(C)O)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@H](F)c4nncn4C)COC3)c1)C2=O
Aliases
BDBM757980 (preferred) BDBM757980 (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:BDBM757980 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757980 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCC(C)(C)O)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@H](F)c4nncn4C)COC3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040033/BDB040033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040033/BDB040033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040033/BDB040033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040033/BDB040033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040033/BDB040033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757980 IC50 270 nM Moderate DOI: 10.7270/Q22N572G 1