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BDBM224037

E3L010478
Internal ID: BDB010478
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010478/BDB010478.sdf
Basic Properties
Compound ID
E3L010478
Internal ID
BDB010478
Molecular formula
C35H49N7O3S
Molecular weight
647.890000
Exact mass
647.361759
XLogP
6.2275
TPSA
108.6400
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
46 / 7
Activity summary
IC50 unknown 248.00000000 nM
1 activity record(s) imported
InChIKey
XEWHEMWKQFHALJ-RAHVYMLLSA-N
SMILES
CSC1(C(=O)O)CCN(c2nc(N[C@H](C)C3CCC3)c3c(n2)nc(N2CCOC[C@H]2c2ccccc2)n3C[C@H]2CC[C@H](C)CC2)C1
Aliases
BDBM224037 (preferred) BDBM224037 (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:BDBM224037 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224037 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC1(C(=O)O)CCN(c2nc(N[C@H](C)C3CCC3)c3c(n2)nc(N2CCOC[C@H]2c2ccccc2)n3C[C@H]2CC[C@H](C)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010478/BDB010478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010478/BDB010478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010478/BDB010478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010478/BDB010478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010478/BDB010478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224037 IC50 248 nM Moderate DOI: 10.7270/Q2RF5X1F 1