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BDBM226418

E3L010899
Internal ID: BDB010899
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010899/BDB010899.sdf
Basic Properties
Compound ID
E3L010899
Internal ID
BDB010899
Molecular formula
C29H29ClFN7O3
Molecular weight
578.048000
Exact mass
577.200444
XLogP
5.9529
TPSA
124.6100
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 3.22000000 nM
2 activity record(s) imported
InChIKey
MFKKHYRZDGKWBO-HBKKXGJPSA-N
SMILES
COc1ccccc1C(C)(F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM226418 (preferred) BDBM226418 (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:BDBM226418 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM226418 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(C)(F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010899/BDB010899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010899/BDB010899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010899/BDB010899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010899/BDB010899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010899/BDB010899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM226418 IC50 7.805 nM Very high DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM226418 IC50 3.22 nM Very high DOI: 10.7270/Q2RF5X1F 1