< Back to small molecule database

BDBM227011

E3L010946
Internal ID: BDB010946
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB010946/BDB010946.sdf
Basic Properties
Compound ID
E3L010946
Internal ID
BDB010946
Molecular formula
C29H30F5N7O
Molecular weight
587.597000
Exact mass
587.243200
XLogP
5.1211
TPSA
81.7300
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
HMOFPBHNVIAIFZ-FBTNBPGASA-N
SMILES
CC1CN(Cc2cc(C(F)(F)F)c3ncn(-c4cc([C@]5(c6nncn6C)C[C@@H](C)C5)ccn4)c(=O)c3c2)CCC1(F)F
Aliases
BDBM227011 (preferred) BDBM227011 (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:BDBM227011 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227011 Open - 10.7270/Q2377FJ5
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(Cc2cc(C(F)(F)F)c3ncn(-c4cc([C@]5(c6nncn6C)C[C@@H](C)C5)ccn4)c(=O)c3c2)CCC1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010946/BDB010946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010946/BDB010946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010946/BDB010946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010946/BDB010946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010946/BDB010946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM227011 IC50 35 nM High DOI: 10.7270/Q2377FJ5 1