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BDBM135407

E3L005890
Internal ID: BDB005890
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005890/BDB005890.sdf
Basic Properties
Compound ID
E3L005890
Internal ID
BDB005890
Molecular formula
C29H38ClN7O4S
Molecular weight
616.188000
Exact mass
615.239451
XLogP
4.2669
TPSA
122.5500
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
IADFONFJBQGQSB-PIYXRGFCSA-N
SMILES
CN(C)S(=O)(=O)NC(=O)c1cc2nc(N3CCO[C@@H]4CCC[C@H]43)n(C[C@H]3CC[C@H](C)CC3)c2c(-c2cncc(Cl)c2)n1
Aliases
BDBM135407 (preferred) BDBM135407 (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:BDBM135407 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135407 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)S(=O)(=O)NC(=O)c1cc2nc(N3CCO[C@@H]4CCC[C@H]43)n(C[C@H]3CC[C@H](C)CC3)c2c(-c2cncc(Cl)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005890/BDB005890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005890/BDB005890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005890/BDB005890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005890/BDB005890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005890/BDB005890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135407 IC50 2 nM Very high DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135407 IC50 2 nM Very high DOI: 10.7270/Q29C6W3K 1