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BDBM224112

E3L010547
Internal ID: BDB010547
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010547/BDB010547.sdf
Basic Properties
Compound ID
E3L010547
Internal ID
BDB010547
Molecular formula
C32H33F2N7O3
Molecular weight
601.658000
Exact mass
601.261294
XLogP
6.1784
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 7.10800000 nM
1 activity record(s) imported
InChIKey
FILNSCRNNKTNAA-SKPFHBQLSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(C(F)F)c4)c32)CC1
Aliases
BDBM224112 (preferred) BDBM224112 (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:BDBM224112 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224112 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(C(F)F)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010547/BDB010547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010547/BDB010547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010547/BDB010547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010547/BDB010547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010547/BDB010547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224112 IC50 7.108 nM Very high DOI: 10.7270/Q2RF5X1F 1