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BDBM224061

E3L010496
Internal ID: BDB010496
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010496/BDB010496.sdf
Basic Properties
Compound ID
E3L010496
Internal ID
BDB010496
Molecular formula
C29H37FN8O2
Molecular weight
548.667000
Exact mass
548.302351
XLogP
5.9209
TPSA
127.4100
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
VRYFUHDWGGVYHA-KZNAEPCWSA-N
SMILES
CC(C)c1cc(F)nc(-c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1
Aliases
BDBM224061 (preferred) BDBM224061 (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:BDBM224061 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224061 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(F)nc(-c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010496/BDB010496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010496/BDB010496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010496/BDB010496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010496/BDB010496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010496/BDB010496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224061 IC50 33 nM High DOI: 10.7270/Q2RF5X1F 1