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BDBM50606587

E3L062804
Internal ID: BDB062804
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB062804/BDB062804.sdf
Basic Properties
Compound ID
E3L062804
Internal ID
BDB062804
Molecular formula
C37H46ClN7O5
Molecular weight
704.272000
Exact mass
703.324895
XLogP
6.3090
TPSA
151.3100
HBA / HBD
7 / 3
Rotatable bonds
12
Heavy atoms / rings
50 / 5
Activity summary
Kd unknown 33000.00000000 nM
1 activity record(s) imported
InChIKey
BDBJRQVRBCTOEL-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)Cn2cc(CN(C(=O)CCC(=O)OC(C)(C)C)C(C(=O)NC3CCCCC3)c3c[nH]c4cc(Cl)ccc34)nn2)c(C)c1
Aliases
BDBM50606587 (preferred) tert-butyl 4-[[1-(6-chloro-1H-indol-3-yl)-2-(cyclohexylamino)-2-oxoethyl]-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]triazol-4-yl]methyl]amino]-4-oxobutanoate (source_name) BDBM50606587 (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:BDBM50606587 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606587 Open - 10.7270/Q28056QW PMID: 34030087
PubChem CID168298856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)Cn2cc(CN(C(=O)CCC(=O)OC(C)(C)C)C(C(=O)NC3CCCCC3)c3c[nH]c4cc(Cl)ccc34)nn2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062804/BDB062804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062804/BDB062804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062804/BDB062804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062804/BDB062804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062804/BDB062804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50606587 Kd 33000 nM Low DOI: 10.7270/Q28056QW
PMID: 34030087 		1