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BDBM50631451

E3L064310
Internal ID: BDB064310
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB064310/BDB064310.sdf
Basic Properties
Compound ID
E3L064310
Internal ID
BDB064310
Molecular formula
C31H34ClF2N3O4
Molecular weight
586.079000
Exact mass
585.220591
XLogP
5.7206
TPSA
113.6800
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
41 / 4
Activity summary
Ki unknown 32.00000000 nM
2 activity record(s) imported
InChIKey
JWOPLFZFIUDEON-QZIGDIDDSA-N
SMILES
COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1ccccc1F
Aliases
BDBM50631451 (preferred) 4-[[(2R,3S,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (source_name) BDBM50631451 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631451 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631451 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631451 Open - 10.1021/acs.jmedchem.3c01815 PMID: 38062557
PubChem CID172440918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1ccccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064310/BDB064310.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064310/BDB064310.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064310/BDB064310.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064310/BDB064310.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064310/BDB064310.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50631451 Ki 32 nM High DOI: 10.1021/acs.jmedchem.3c01815
PMID: 38062557 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50631451 Ki 3341 nM Low DOI: 10.1021/acs.jmedchem.3c01815
PMID: 38062557 		1