< Back to small molecule database

BDBM224226

E3L010654
Internal ID: BDB010654
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010654/BDB010654.sdf
Basic Properties
Compound ID
E3L010654
Internal ID
BDB010654
Molecular formula
C26H29ClN8O3
Molecular weight
537.024000
Exact mass
536.205114
XLogP
5.0991
TPSA
135.9500
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 3.91900000 nM
1 activity record(s) imported
InChIKey
QDKPVDBVVFZWSM-JGKZKGBNSA-N
SMILES
Cc1noc(C2CCCN2c2nc3nc(C(=O)O)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)n1
Aliases
BDBM224226 (preferred) BDBM224226 (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:BDBM224226 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224226 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C2CCCN2c2nc3nc(C(=O)O)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010654/BDB010654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010654/BDB010654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010654/BDB010654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010654/BDB010654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010654/BDB010654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224226 IC50 3.919 nM Very high DOI: 10.7270/Q2RF5X1F 1