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BDBM50644679

E3L064990
Internal ID: BDB064990
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064990/BDB064990.sdf
Basic Properties
Compound ID
E3L064990
Internal ID
BDB064990
Molecular formula
C31H36N8O
Molecular weight
536.684000
Exact mass
536.301208
XLogP
5.3464
TPSA
115.5200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
CWJSJKUVYLZNKV-FBTZJGKYSA-N
SMILES
CC(c1cc(C(=O)Nc2cccc([C@]3(c4nncn4C)C[C@@H](CC#N)C3)c2)nc2cc[nH]c12)N1CCC[C@H](C)C1
Aliases
BDBM50644679 (preferred) BDBM50644679 (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:BDBM50644679 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644679 Open - 10.7270/Q24Q80M6 PMID: 38457911
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1cc(C(=O)Nc2cccc([C@]3(c4nncn4C)C[C@@H](CC#N)C3)c2)nc2cc[nH]c12)N1CCC[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064990/BDB064990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064990/BDB064990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064990/BDB064990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064990/BDB064990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064990/BDB064990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644679 IC50 11000 nM Low DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644679 IC50 4 nM Very high DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1