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BDBM212767

E3L008673
Internal ID: BDB008673
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008673/BDB008673.sdf
Basic Properties
Compound ID
E3L008673
Internal ID
BDB008673
Molecular formula
C29H31F3N6O2
Molecular weight
552.601000
Exact mass
552.246059
XLogP
6.7676
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 3.32400000 nM
2 activity record(s) imported
InChIKey
BVPPXULSSUKQLD-ZYMOGRSISA-N
SMILES
CCC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM212767 (preferred) 8-(4-(Sec-butyl)pyridin-2-yl)-6-(((r)-1-cyclobutylethyl)amino)-7-(4-(trifluoromethyl)benzyl)-7h-purine-2-carboxylic acid (diastereoisomer 1) (source_name) BDBM212767 (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:BDBM212767 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212767 Open - 10.7270/Q2RF5X1F
PubChem CID77847371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008673/BDB008673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008673/BDB008673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008673/BDB008673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008673/BDB008673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008673/BDB008673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM212767 IC50 3.324 nM Very high DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM212767 IC50 3.647 nM Very high DOI: 10.7270/Q2RF5X1F 1