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BDBM135103

E3L005657
Internal ID: BDB005657
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005657/BDB005657.sdf
Basic Properties
Compound ID
E3L005657
Internal ID
BDB005657
Molecular formula
C29H30F3N5O2
Molecular weight
537.586000
Exact mass
537.235160
XLogP
6.9825
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 29.00000000 nM
2 activity record(s) imported
InChIKey
UIJGFRZUSRWMSS-QGZVFWFLSA-N
SMILES
CC(C)c1ccnc(-c2nc3cc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM135103 (preferred) 4-[[(1R)-1-cyclobutylethyl]amino]-2-(4-propan-2-ylpyridin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (source_name) BDBM135103 (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:BDBM135103 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135103 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
PubChem CID90235975 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-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/BDB005657/BDB005657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005657/BDB005657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005657/BDB005657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005657/BDB005657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005657/BDB005657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135103 IC50 29 nM High DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135103 IC50 29 nM High DOI: 10.7270/Q28G8JDZ 1