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BDBM224097

E3L010532
Internal ID: BDB010532
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010532/BDB010532.sdf
Basic Properties
Compound ID
E3L010532
Internal ID
BDB010532
Molecular formula
C29H30ClN7O2
Molecular weight
544.059000
Exact mass
543.214951
XLogP
6.5017
TPSA
115.3800
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
MCTIXWMZWXXPLA-IYARVYRRSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)c1
Aliases
BDBM224097 (preferred) BDBM224097 (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:BDBM224097 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224097 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-c2nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010532/BDB010532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010532/BDB010532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010532/BDB010532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010532/BDB010532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010532/BDB010532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224097 IC50 11 nM High DOI: 10.7270/Q2RF5X1F 1