< Back to small molecule database

BDBM135257

E3L005781
Internal ID: BDB005781
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005781/BDB005781.sdf
Basic Properties
Compound ID
E3L005781
Internal ID
BDB005781
Molecular formula
C30H31ClN8O3
Molecular weight
587.084000
Exact mass
586.220765
XLogP
5.2892
TPSA
127.8500
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
JRXYOLKMVDSQEN-MHPIHPPYSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccn3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM135257 (preferred) BDBM135257 (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:BDBM135257 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135257 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(N3CCOC[C@H]3c3ccccn3)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/BDB005781/BDB005781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005781/BDB005781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005781/BDB005781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005781/BDB005781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005781/BDB005781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135257 IC50 1 nM Very high DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135257 IC50 1 nM Very high DOI: 10.7270/Q29C6W3K 1