< Back to small molecule database

BDBM43384

E3L002177
Internal ID: BDB002177
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002177/BDB002177.sdf
Basic Properties
Compound ID
E3L002177
Internal ID
BDB002177
Molecular formula
C12H11F3N4
Molecular weight
268.242000
Exact mass
268.093581
XLogP
2.6234
TPSA
41.9100
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
EC50 unknown 4160.00000000 nM
1 activity record(s) imported
InChIKey
QRXYEEIFPRNCHK-UHFFFAOYSA-N
SMILES
CN(C)c1cc(C(F)(F)F)nc(-c2ccccn2)n1
Aliases
BDBM43384 (preferred) N,N-dimethyl-2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinamine (source_name) BDBM43384 (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:BDBM43384 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43384 Open - 10.7270/Q21J984Z
PubChem CID1475712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cc(C(F)(F)F)nc(-c2ccccn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002177/BDB002177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002177/BDB002177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002177/BDB002177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002177/BDB002177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002177/BDB002177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43384 EC50 4160 nM Low DOI: 10.7270/Q21J984Z 1