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BDBM224077

E3L010512
Internal ID: BDB010512
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010512/BDB010512.sdf
Basic Properties
Compound ID
E3L010512
Internal ID
BDB010512
Molecular formula
C27H36N6O2
Molecular weight
476.625000
Exact mass
476.289974
XLogP
5.6301
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 8.44000000 nM
1 activity record(s) imported
InChIKey
AEIJUDANTBWPKT-ATZDWAIDSA-N
SMILES
Cc1cnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)cc1C
Aliases
BDBM224077 (preferred) BDBM224077 (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:BDBM224077 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224077 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010512/BDB010512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010512/BDB010512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010512/BDB010512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010512/BDB010512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010512/BDB010512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224077 IC50 8.44 nM Very high DOI: 10.7270/Q2RF5X1F 1