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BDBM50069801

E3L045331
Internal ID: BDB045331
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB045331/BDB045331.sdf
Basic Properties
Compound ID
E3L045331
Internal ID
BDB045331
Molecular formula
C25H31ClN4O
Molecular weight
439.003000
Exact mass
438.218639
XLogP
4.6738
TPSA
57.5900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
Kd unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
FLEPRYJBTOPZTM-UKILVPOCSA-N
SMILES
CC(C)C[C@@]1(C(=O)NCCc2ccncc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50069801 (preferred) (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide (source_name) BDBM50069801 (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:BDBM50069801 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50069801 Open - 10.1021/jm501092z PMID: 25396320
PubChem CID54766771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@@]1(C(=O)NCCc2ccncc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045331/BDB045331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045331/BDB045331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045331/BDB045331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045331/BDB045331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045331/BDB045331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50069801 Kd 800 nM Moderate DOI: 10.1021/jm501092z
PMID: 25396320 		1