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BDBM135443

E3L005923
Internal ID: BDB005923
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005923/BDB005923.sdf
Basic Properties
Compound ID
E3L005923
Internal ID
BDB005923
Molecular formula
C29H35N7O3
Molecular weight
529.645000
Exact mass
529.280138
XLogP
4.7290
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 210.00000000 nM
2 activity record(s) imported
InChIKey
FFXICAYCOJFMTL-NZUPQLOKSA-N
SMILES
Cc1cncc(-c2nc(-c3noc(=O)[nH]3)cc3nc(N4CCO[C@H]5CCC[C@@H]54)n(C[C@H]4CC[C@H](C)CC4)c23)c1
Aliases
BDBM135443 (preferred) BDBM135443 (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:BDBM135443 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135443 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cncc(-c2nc(-c3noc(=O)[nH]3)cc3nc(N4CCO[C@H]5CCC[C@@H]54)n(C[C@H]4CC[C@H](C)CC4)c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005923/BDB005923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005923/BDB005923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005923/BDB005923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005923/BDB005923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005923/BDB005923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135443 IC50 210 nM Moderate DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135443 IC50 210 nM Moderate DOI: 10.7270/Q29C6W3K 1