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BDBM135315

E3L005824
Internal ID: BDB005824
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005824/BDB005824.sdf
Basic Properties
Compound ID
E3L005824
Internal ID
BDB005824
Molecular formula
C32H37ClN8O3
Molecular weight
617.154000
Exact mass
616.267715
XLogP
5.2960
TPSA
126.0400
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
44 / 8
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
FLGGPSBSBAEAHH-YYMWKTKSSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCN(C(=O)C4CC4)[C@@H]4CCC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM135315 (preferred) BDBM135315 (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:BDBM135315 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135315 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2c(N3CCN(C(=O)C4CC4)[C@@H]4CCC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005824/BDB005824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005824/BDB005824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005824/BDB005824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005824/BDB005824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005824/BDB005824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135315 IC50 5 nM Very high DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135315 IC50 5 nM Very high DOI: 10.7270/Q28G8JDZ 1