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BDBM224172

E3L010602
Internal ID: BDB010602
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010602/BDB010602.sdf
Basic Properties
Compound ID
E3L010602
Internal ID
BDB010602
Molecular formula
C27H31ClN8O3
Molecular weight
551.051000
Exact mass
550.220765
XLogP
4.4690
TPSA
127.8500
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 402.00000000 nM
1 activity record(s) imported
InChIKey
BWIXNPIRFHSINV-FVCZOJIISA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCO[C@H]4CCC[C@@H]43)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM224172 (preferred) BDBM224172 (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:BDBM224172 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224172 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(N3CCO[C@H]4CCC[C@@H]43)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010602/BDB010602.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010602/BDB010602.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010602/BDB010602.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010602/BDB010602.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010602/BDB010602.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224172 IC50 402 nM Moderate DOI: 10.7270/Q2RF5X1F 1