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BDBM326294

E3L014315
Internal ID: BDB014315
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB014315/BDB014315.sdf
Basic Properties
Compound ID
E3L014315
Internal ID
BDB014315
Molecular formula
C28H26ClF3N4O2
Molecular weight
542.989000
Exact mass
542.169638
XLogP
7.4259
TPSA
80.0400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 712.00000000 nM
1 activity record(s) imported
InChIKey
IFANBBYGGPFMJC-MRXNPFEDSA-N
SMILES
Cc1ccc(Cl)c(-c2cn(Cc3ccc(C(F)(F)F)cc3)c3c(N[C@H](C)C4CCC4)nc(C(=O)O)nc23)c1
Aliases
BDBM326294 (preferred) 7-(2-chloro-5-methylphenyl)-4-{[(1R)-1-cyclobutylethyl]amino}-5-[4-(trifluoromethyl)benzyl]-5H-pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (source_name) BDBM326294 (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:BDBM326294 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM326294 Open - 10.7270/Q28917Z1
PubChem CID76683802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Cl)c(-c2cn(Cc3ccc(C(F)(F)F)cc3)c3c(N[C@H](C)C4CCC4)nc(C(=O)O)nc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014315/BDB014315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014315/BDB014315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014315/BDB014315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014315/BDB014315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014315/BDB014315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM326294 IC50 712 nM Moderate DOI: 10.7270/Q28917Z1 1