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BDBM628662

E3L031457
Internal ID: BDB031457
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031457/BDB031457.sdf
Basic Properties
Compound ID
E3L031457
Internal ID
BDB031457
Molecular formula
C27H25ClF2N2O3
Molecular weight
498.957000
Exact mass
498.152177
XLogP
4.9111
TPSA
73.6600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
YRFIWMILOQMFON-KDCDNYMMSA-N
SMILES
CC1CC1(O)[C@@]1(c2ccc(F)c(F)c2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM628662 (preferred) BDBM628662 (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:BDBM628662 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628662 Open - 10.7270/Q2FJ2MZX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC1(O)[C@@]1(c2ccc(F)c(F)c2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031457/BDB031457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031457/BDB031457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031457/BDB031457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031457/BDB031457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031457/BDB031457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628662 IC50 31 nM High DOI: 10.7270/Q2FJ2MZX 1