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BDBM224283

E3L010708
Internal ID: BDB010708
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010708/BDB010708.sdf
Basic Properties
Compound ID
E3L010708
Internal ID
BDB010708
Molecular formula
C30H40N8O2
Molecular weight
544.704000
Exact mass
544.327423
XLogP
6.1719
TPSA
127.4100
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 394.00000000 nM
1 activity record(s) imported
InChIKey
LPGBJWJNMCZMKQ-GOSISDBHSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)(C)CC2)c1
Aliases
BDBM224283 (preferred) 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM224283 (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:BDBM224283 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224283 Open - 10.7270/Q2RF5X1F
PubChem CID136632397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)(C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010708/BDB010708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010708/BDB010708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010708/BDB010708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010708/BDB010708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010708/BDB010708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224283 IC50 394 nM Moderate DOI: 10.7270/Q2RF5X1F 1