< Back to small molecule database

BDBM43355

E3L002148
Internal ID: BDB002148
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002148/BDB002148.sdf
Basic Properties
Compound ID
E3L002148
Internal ID
BDB002148
Molecular formula
C18H19N3O
Molecular weight
293.370000
Exact mass
293.152812
XLogP
3.5671
TPSA
82.9300
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 13800.00000000 nM
1 activity record(s) imported
InChIKey
VRWSXZOFFNRTBA-UHFFFAOYSA-N
SMILES
N#Cc1c(N)nc2c(c1-c1cccc(O)c1)CCCCCC2
Aliases
BDBM43355 (preferred) 2-Amino-4-(3-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (source_name) BDBM43355 (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:BDBM43355 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43355 Open - 10.7270/Q21J984Z
PubChem CID3243795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(N)nc2c(c1-c1cccc(O)c1)CCCCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002148/BDB002148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002148/BDB002148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002148/BDB002148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002148/BDB002148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002148/BDB002148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43355 EC50 13800 nM Low DOI: 10.7270/Q21J984Z 1