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BDBM220262

E3L010082
Internal ID: BDB010082
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010082/BDB010082.sdf
Basic Properties
Compound ID
E3L010082
Internal ID
BDB010082
Molecular formula
C27H28F3N5O2
Molecular weight
511.548000
Exact mass
511.219510
XLogP
6.4135
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 448.00000000 nM
1 activity record(s) imported
InChIKey
RTAIJZFVCRNVRQ-MRXNPFEDSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C(C)(C)C)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM220262 (preferred) 8-(3-Methylphenyl)-7-[4-(trifluoromethyl)benzyl]-6-{[(1r)-1,2,2-trimethylpropyl]amino}-7h-purine-2-carboxylic acid (source_name) BDBM220262 (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:BDBM220262 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM220262 Open - 10.7270/Q2RF5X1F
PubChem CID90324979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C(C)(C)C)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010082/BDB010082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010082/BDB010082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010082/BDB010082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010082/BDB010082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010082/BDB010082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM220262 IC50 448 nM Moderate DOI: 10.7270/Q2RF5X1F 1