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US20240425497, Example 12

E3L035286
Internal ID: BDB035286
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035286/BDB035286.sdf
Basic Properties
Compound ID
E3L035286
Internal ID
BDB035286
Molecular formula
C34H35F4N5O2
Molecular weight
621.679000
Exact mass
621.272688
XLogP
6.7987
TPSA
83.0200
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
YMEHCLAZRGPREA-IBGZPJMESA-N
SMILES
C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cc(-c5ccc(F)cc5C(=O)NCC(F)(F)F)cc(C5CC5)n4)c(=O)c3[nH]2)C1
Aliases
BDBM708684 (preferred) US20240425497, Example 12 (source_name) BDBM708684 (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:BDBM708684 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708684 Open - 10.7270/Q2FB57G5
PubChem CID175664516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cc(-c5ccc(F)cc5C(=O)NCC(F)(F)F)cc(C5CC5)n4)c(=O)c3[nH]2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035286/BDB035286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035286/BDB035286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035286/BDB035286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035286/BDB035286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035286/BDB035286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM708684 IC50 550 nM Moderate DOI: 10.7270/Q2FB57G5 1