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BDBM581336

E3L028745
Internal ID: BDB028745
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028745/BDB028745.sdf
Basic Properties
Compound ID
E3L028745
Internal ID
BDB028745
Molecular formula
C21H22Cl2N4O3
Molecular weight
449.338000
Exact mass
448.106896
XLogP
3.4713
TPSA
99.7600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 140000.00000000 nM
4 activity record(s) imported
InChIKey
GHYBOOXQXXQZDG-HJOIGYKYSA-N
SMILES
Nc1cc(Cl)cnc1N1CCN(C(=O)[C@H]2CCC2C(=O)O)CC1c1ccc(Cl)cc1
Aliases
BDBM581336 (preferred) (2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (source_name) BDBM581336 (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:BDBM581336 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581336 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166033999 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(Cl)cnc1N1CCN(C(=O)[C@H]2CCC2C(=O)O)CC1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028745/BDB028745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028745/BDB028745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028745/BDB028745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028745/BDB028745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028745/BDB028745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581336 Kd 230000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581336 Kd 230000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581336 Ki 140000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581336 Ki 140000 nM Low DOI: 10.7270/Q2PN99GS 1