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BDBM747372

E3L038364
Internal ID: BDB038364
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038364/BDB038364.sdf
Basic Properties
Compound ID
E3L038364
Internal ID
BDB038364
Molecular formula
C29H31N7O2
Molecular weight
509.614000
Exact mass
509.253923
XLogP
4.5434
TPSA
98.0600
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
GZNUEWHUAWPOIK-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1ccccc1-c1cccc(NC(=O)c2cc(OCCN3CCCC3)nc(C3CC3)n2)c1
Aliases
BDBM747372 (preferred) 2-cyclopropyl-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxamide (source_name) BDBM747372 (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:BDBM747372 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747372 Open - 10.7270/Q279498Q
PubChem CID165410559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1ccccc1-c1cccc(NC(=O)c2cc(OCCN3CCCC3)nc(C3CC3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038364/BDB038364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038364/BDB038364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038364/BDB038364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038364/BDB038364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038364/BDB038364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747372 IC50 600 nM Moderate DOI: 10.7270/Q279498Q 1