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BDBM212791

E3L008683
Internal ID: BDB008683
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008683/BDB008683.sdf
Basic Properties
Compound ID
E3L008683
Internal ID
BDB008683
Molecular formula
C29H25F3N6O2
Molecular weight
546.553000
Exact mass
546.199109
XLogP
6.3256
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 1068.00000000 nM
1 activity record(s) imported
InChIKey
HGQXRQYMSRQDBS-MRXNPFEDSA-N
SMILES
Cc1cc2ncccc2cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM212791 (preferred) 6-{[(1r)-1-Cyclopropylethyl]amino}-8-(7-methylquinolin-6-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM212791 (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:BDBM212791 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212791 Open - 10.7270/Q2RF5X1F
PubChem CID77847545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ncccc2cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008683/BDB008683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008683/BDB008683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008683/BDB008683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008683/BDB008683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008683/BDB008683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM212791 IC50 1068 nM Low DOI: 10.7270/Q2RF5X1F 1