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BDBM135104

E3L005658
Internal ID: BDB005658
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005658/BDB005658.sdf
Basic Properties
Compound ID
E3L005658
Internal ID
BDB005658
Molecular formula
C28H27F3N4O2
Molecular weight
508.544000
Exact mass
508.208611
XLogP
6.7725
TPSA
80.0400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 122.00000000 nM
2 activity record(s) imported
InChIKey
UUYMJIITKWMGPA-QGZVFWFLSA-N
SMILES
Cc1cccc(-c2nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM135104 (preferred) 4-[[(1R)-1-cyclobutylethyl]amino]-2-(3-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (source_name) BDBM135104 (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:BDBM135104 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135104 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
PubChem CID90235365 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005658/BDB005658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005658/BDB005658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005658/BDB005658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005658/BDB005658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005658/BDB005658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135104 IC50 122 nM Moderate DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135104 IC50 122 nM Moderate DOI: 10.7270/Q29C6W3K 1