< Back to small molecule database

BDBM223743

E3L010435
Internal ID: BDB010435
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010435/BDB010435.sdf
Basic Properties
Compound ID
E3L010435
Internal ID
BDB010435
Molecular formula
C29H40N6O
Molecular weight
488.680000
Exact mass
488.326360
XLogP
6.6411
TPSA
85.5900
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 471.00000000 nM
1 activity record(s) imported
InChIKey
HMOHRHDMBGJWKS-SFHLNBCPSA-N
SMILES
CC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cc(C(C)C)ccn1)n2C[C@H]1CC[C@H](C)CC1
Aliases
BDBM223743 (preferred) BDBM223743 (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:BDBM223743 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223743 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cc(C(C)C)ccn1)n2C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010435/BDB010435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010435/BDB010435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010435/BDB010435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010435/BDB010435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010435/BDB010435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223743 IC50 471 nM Moderate DOI: 10.7270/Q2RF5X1F 1