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BDBM156639

E3L007075
Internal ID: BDB007075
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007075/BDB007075.sdf
Basic Properties
Compound ID
E3L007075
Internal ID
BDB007075
Molecular formula
C25H24ClN3O5
Molecular weight
481.936000
Exact mass
481.140449
XLogP
5.2247
TPSA
94.9600
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 20000.00000000 nM
1 activity record(s) imported
InChIKey
SEBJYFDXYMHRMP-UHFFFAOYSA-N
SMILES
COc1cc(Cl)cnc1NC(c1ccc(OC)c(OC)c1OC)c1ccc2cccnc2c1O
Aliases
BDBM156639 (preferred) 7-[[(5-Chloro-3-methoxy-2-pyridinyl)amino]-(2,3,4-trimethoxyphenyl)methyl]quinolin-8-ol (source_name) BDBM156639 (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:BDBM156639 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156639 Open - 10.7270/Q26M35KH
PubChem CID67987492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cl)cnc1NC(c1ccc(OC)c(OC)c1OC)c1ccc2cccnc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007075/BDB007075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007075/BDB007075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007075/BDB007075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007075/BDB007075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007075/BDB007075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156639 IC50 20000 nM Low DOI: 10.7270/Q26M35KH 1