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BDBM224224

E3L010652
Internal ID: BDB010652
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010652/BDB010652.sdf
Basic Properties
Compound ID
E3L010652
Internal ID
BDB010652
Molecular formula
C27H29ClN10O3
Molecular weight
577.049000
Exact mass
576.211262
XLogP
4.7442
TPSA
157.5400
HBA / HBD
11 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 1.47700000 nM
1 activity record(s) imported
InChIKey
OFZADLYVGDZSQM-JGKZKGBNSA-N
SMILES
Cc1noc(C2CCCN2c2nc3nc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)n1
Aliases
BDBM224224 (preferred) BDBM224224 (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:BDBM224224 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224224 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C2CCCN2c2nc3nc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010652/BDB010652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010652/BDB010652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010652/BDB010652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010652/BDB010652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010652/BDB010652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224224 IC50 1.477 nM Very high DOI: 10.7270/Q2RF5X1F 1