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BDBM224281

E3L010706
Internal ID: BDB010706
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010706/BDB010706.sdf
Basic Properties
Compound ID
E3L010706
Internal ID
BDB010706
Molecular formula
C30H38N8O2
Molecular weight
542.688000
Exact mass
542.311772
XLogP
6.0920
TPSA
127.4100
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
LGNBSDHXDUYNGF-QSVWIEALSA-N
SMILES
CCC1=CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
Aliases
BDBM224281 (preferred) 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM224281 (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:BDBM224281 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224281 Open - 10.7270/Q2RF5X1F
PubChem CID136632399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1=CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010706/BDB010706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010706/BDB010706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010706/BDB010706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010706/BDB010706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010706/BDB010706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224281 IC50 44 nM High DOI: 10.7270/Q2RF5X1F 2 source records