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BDBM135105

E3L005659
Internal ID: BDB005659
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005659/BDB005659.sdf
Basic Properties
Compound ID
E3L005659
Internal ID
BDB005659
Molecular formula
C29H33N5O2
Molecular weight
483.616000
Exact mass
483.263425
XLogP
6.2721
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
RUMZNVGWNBTXSP-LJQANCHMSA-N
SMILES
Cc1ccc(Cn2c(-c3cc(C(C)C)ccn3)nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)cc1
Aliases
BDBM135105 (preferred) 4-[[(1R)-1-cyclobutylethyl]amino]-3-[(4-methylphenyl)methyl]-2-(4-propan-2-yl-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid (source_name) BDBM135105 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM135105 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135105 Open - 10.7270/Q29C6W3K
PubChem CID90246785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Cn2c(-c3cc(C(C)C)ccn3)nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005659/BDB005659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005659/BDB005659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005659/BDB005659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005659/BDB005659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005659/BDB005659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135105 IC50 4 nM Very high DOI: 10.7270/Q29C6W3K 1