< Back to small molecule database

BDBM135159

E3L005701
Internal ID: BDB005701
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005701/BDB005701.sdf
Basic Properties
Compound ID
E3L005701
Internal ID
BDB005701
Molecular formula
C27H32ClN7O2
Molecular weight
522.053000
Exact mass
521.230601
XLogP
5.6951
TPSA
105.7300
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
SKLQJOJDJCZFIG-KZNAEPCWSA-N
SMILES
C[C@@H]1CCCCN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM135159 (preferred) BDBM135159 (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:BDBM135159 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135159 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]1CCCCN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005701/BDB005701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005701/BDB005701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005701/BDB005701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005701/BDB005701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005701/BDB005701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135159 IC50 4 nM Very high DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135159 IC50 4 nM Very high DOI: 10.7270/Q29C6W3K 1