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BDBM50644678

E3L064989
Internal ID: BDB064989
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064989/BDB064989.sdf
Basic Properties
Compound ID
E3L064989
Internal ID
BDB064989
Molecular formula
C30H32F2N8O
Molecular weight
558.637000
Exact mass
558.266714
XLogP
4.8020
TPSA
104.1400
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
CQJNVVBDDJGGGZ-LPYGGDLBSA-N
SMILES
Cn1cnnc1[C@]1(c2cccc(NC(=O)c3cc(CN4CCC[C@H](C(F)F)C4)cn4ccnc34)c2)C[C@H](CC#N)C1
Aliases
BDBM50644678 (preferred) BDBM50644678 (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:BDBM50644678 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644678 Open - 10.7270/Q24Q80M6 PMID: 38457911
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@]1(c2cccc(NC(=O)c3cc(CN4CCC[C@H](C(F)F)C4)cn4ccnc34)c2)C[C@H](CC#N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064989/BDB064989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064989/BDB064989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064989/BDB064989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064989/BDB064989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064989/BDB064989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644678 IC50 5 nM Very high DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644678 IC50 1 nM Very high DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1