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BDBM50627126

E3L063801
Internal ID: BDB063801
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB063801/BDB063801.sdf
Basic Properties
Compound ID
E3L063801
Internal ID
BDB063801
Molecular formula
C28H31ClFN5O
Molecular weight
508.041000
Exact mass
507.220117
XLogP
5.6401
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
Kd unknown 2.00000000 nM
3 activity record(s) imported
InChIKey
OHIWAMBAFXDJCL-HPORLSDASA-N
SMILES
C[C@H](NC1(C)CCC1)c1cc(Cl)c2c(c1)C(=O)N(c1cccc([C@]3(c4nncn4C)C[C@H](F)C3)c1)C2
Aliases
BDBM50627126 (preferred) BDBM50627126 (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:BDBM50627126 medium
; target=E3 ubiquitin-protein ligase CBL-B; Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627126 Open - 10.1021/acsmedchemlett.3c00247; 10.7270/Q2G44VSH PMID: 37465298
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC1(C)CCC1)c1cc(Cl)c2c(c1)C(=O)N(c1cccc([C@]3(c4nncn4C)C[C@H](F)C3)c1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063801/BDB063801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063801/BDB063801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063801/BDB063801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063801/BDB063801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063801/BDB063801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50627126 IC50 4 nM Very high DOI: 10.1021/acsmedchemlett.3c00247
PMID: 37465298 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50627126 Kd 2 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM50627126 IC50 7.8 nM Very high DOI: 10.7270/Q2G44VSH 1