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BDBM224288

E3L010712
Internal ID: BDB010712
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010712/BDB010712.sdf
Basic Properties
Compound ID
E3L010712
Internal ID
BDB010712
Molecular formula
C31H33ClN8O3
Molecular weight
601.111000
Exact mass
600.236415
XLogP
5.8502
TPSA
127.8500
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 0.62000000 nM
1 activity record(s) imported
InChIKey
DISYGHRPFVPFJP-GKQYOFFISA-N
SMILES
CC([C@H]1CC[C@H](C)CC1)n1c(N2CCOC[C@H]2c2ccccc2)nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c21
Aliases
BDBM224288 (preferred) BDBM224288 (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:BDBM224288 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224288 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC([C@H]1CC[C@H](C)CC1)n1c(N2CCOC[C@H]2c2ccccc2)nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010712/BDB010712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010712/BDB010712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010712/BDB010712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010712/BDB010712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010712/BDB010712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224288 IC50 0.62 nM Very high DOI: 10.7270/Q2RF5X1F 1