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BDBM718795

E3L035897
Internal ID: BDB035897
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035897/BDB035897.sdf
Basic Properties
Compound ID
E3L035897
Internal ID
BDB035897
Molecular formula
C30H35N5O2
Molecular weight
497.643000
Exact mass
497.279075
XLogP
5.2398
TPSA
77.0500
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 7.40000000 nM
1 activity record(s) imported
InChIKey
RBFBCWXNGDGGOA-BVSSOPRRSA-N
SMILES
Cc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cncc(C4(c5nncn5C)CC(C)C4)c3)coc12
Aliases
BDBM718795 (preferred) Preparation of (S)-8-cyclopropyl-3-(5-(3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl)pyridin-3-yl)-6-((3-methylpiperidin-1-yl)methyl)-4H-chromen-4-one (source_name) BDBM718795 (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:BDBM718795 medium
; target=Ubiquitin-conjugating enzyme E2 D2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM718795 Open - 10.7270/Q2FR0259
PubChem CID168237920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cncc(C4(c5nncn5C)CC(C)C4)c3)coc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035897/BDB035897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035897/BDB035897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035897/BDB035897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035897/BDB035897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035897/BDB035897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin-conjugating enzyme E2 D2
Q13191
E3 ligase component 		BindingDB:BDBM718795 IC50 7.4 nM Very high DOI: 10.7270/Q2FR0259 1