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BDBM50605143

E3L062690
Internal ID: BDB062690
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB062690/BDB062690.sdf
Basic Properties
Compound ID
E3L062690
Internal ID
BDB062690
Molecular formula
C31H33Cl2F2N3O3
Molecular weight
604.525000
Exact mass
603.186704
XLogP
6.6261
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
8
Heavy atoms / rings
41 / 4
Activity summary
Ki unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
BUJKRAMZMRLBTD-LJQIRTBHSA-N
SMILES
CNC[C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@@H]1c1cccc(Cl)c1F
Aliases
BDBM50605143 (preferred) 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylaminomethyl)pyrrolidine-2-carbonyl]amino]benzoic acid (source_name) BDBM50605143 (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:BDBM50605143 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605143 Open - 10.7270/Q2V69PP3 PMID: 35420431
PubChem CID168289750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC[C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062690/BDB062690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062690/BDB062690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062690/BDB062690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062690/BDB062690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062690/BDB062690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50605143 Ki 19 nM High DOI: 10.7270/Q2V69PP3
PMID: 35420431 		1