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BDBM213849

E3L008792
Internal ID: BDB008792
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008792/BDB008792.sdf
Basic Properties
Compound ID
E3L008792
Internal ID
BDB008792
Molecular formula
C29H30F4N6O3
Molecular weight
586.590000
Exact mass
586.231552
XLogP
6.7048
TPSA
115.0500
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
AHEVSJWGKXEWQW-MRXNPFEDSA-N
SMILES
Cc1c(C(C)C)ccnc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(OC(F)(F)F)c(F)c1
Aliases
BDBM213849 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-7-[3-fluoro-4-(trifluoromethoxy)benzyl]-8-[3-methyl-4-(1-methylethyl)pyridin-2-yl]-7h-purine-2-carboxylic acid (source_name) BDBM213849 (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:BDBM213849 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213849 Open - 10.7270/Q2RF5X1F
PubChem CID77847374 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(C)C)ccnc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(OC(F)(F)F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008792/BDB008792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008792/BDB008792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008792/BDB008792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008792/BDB008792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008792/BDB008792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213849 IC50 22 nM High DOI: 10.7270/Q2RF5X1F 1