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BDBM747562

E3L038554
Internal ID: BDB038554
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038554/BDB038554.sdf
Basic Properties
Compound ID
E3L038554
Internal ID
BDB038554
Molecular formula
C30H28F3N7O2
Molecular weight
575.595000
Exact mass
575.225658
XLogP
4.8771
TPSA
141.8800
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
FCKUIBOSQLMCQB-RSXGOPAZSA-N
SMILES
Cn1cnnc1-c1cc(C#N)ccc1-c1cccc(C(=O)Nc2cc(CN[C@@H]3CCC[C@@H]3O)cc(C(F)(F)F)c2N)c1
Aliases
BDBM747562 (preferred) N-[2-amino-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide (source_name) BDBM747562 (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:BDBM747562 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747562 Open - 10.7270/Q279498Q
PubChem CID165411588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cc(C#N)ccc1-c1cccc(C(=O)Nc2cc(CN[C@@H]3CCC[C@@H]3O)cc(C(F)(F)F)c2N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038554/BDB038554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038554/BDB038554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038554/BDB038554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038554/BDB038554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038554/BDB038554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747562 IC50 5500 nM Low DOI: 10.7270/Q279498Q 1