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BDBM50644675

E3L064986
Internal ID: BDB064986
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064986/BDB064986.sdf
Basic Properties
Compound ID
E3L064986
Internal ID
BDB064986
Molecular formula
C24H25F4N7
Molecular weight
487.505000
Exact mass
487.210757
XLogP
4.6622
TPSA
75.5200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
GOWDNSPFZXUODG-KDOFPFPSSA-N
SMILES
C[C@H](Cc1nncn1C)c1cccc(-c2n[nH]c3c(CN4CC[C@H](F)C4)cc(C(F)(F)F)nc23)c1
Aliases
BDBM50644675 (preferred) 7-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(trifluoromethyl)-2H-pyrazolo[4,3-b]pyridine (source_name) BDBM50644675 (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:BDBM50644675 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644675 Open - 10.7270/Q24Q80M6 PMID: 38457911
PubChem CID155597157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Cc1nncn1C)c1cccc(-c2n[nH]c3c(CN4CC[C@H](F)C4)cc(C(F)(F)F)nc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064986/BDB064986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064986/BDB064986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064986/BDB064986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064986/BDB064986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064986/BDB064986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644675 IC50 <100 nM High DOI: 10.7270/Q24Q80M6
PMID: 38457911 		2 source records