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BDBM223728

E3L010424
Internal ID: BDB010424
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010424/BDB010424.sdf
Basic Properties
Compound ID
E3L010424
Internal ID
BDB010424
Molecular formula
C27H40N8O3
Molecular weight
524.670000
Exact mass
524.322337
XLogP
4.2100
TPSA
126.9900
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 2.15600000 nM
3 activity record(s) imported
InChIKey
PHWMILWUUXEUGX-XBBDAYDNSA-N
SMILES
CC1OCCN(c2nc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)C1C
Aliases
BDBM223728 (preferred) BDBM223728 (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:BDBM223728 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223728 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1OCCN(c2nc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)C1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010424/BDB010424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010424/BDB010424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010424/BDB010424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010424/BDB010424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010424/BDB010424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223728 IC50 2.156 nM Very high DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223728 IC50 13 nM High DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223728 IC50 47 nM High DOI: 10.7270/Q2RF5X1F 1