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BDBM135102

E3L005656
Internal ID: BDB005656
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005656/BDB005656.sdf
Basic Properties
Compound ID
E3L005656
Internal ID
BDB005656
Molecular formula
C30H32F3N5O2
Molecular weight
551.613000
Exact mass
551.250810
XLogP
7.2909
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
LXQKWZSKYQEDSA-GOSISDBHSA-N
SMILES
Cc1c(C(=O)O)nc(N[C@H](C)C2CCC2)c2c1nc(-c1cc(C(C)C)ccn1)n2Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM135102 (preferred) (R)-4-((1-cyclobutylethyl)amino)-2-(4-isopropylpyridin-2-yl)-7-methyl-3-(4-(trifluoromethyl)benzyl)-3H-imidazo[4,5-c]pyridine-6-carboxylic acid (source_name) BDBM135102 (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:BDBM135102 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135102 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
PubChem CID86724466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)O)nc(N[C@H](C)C2CCC2)c2c1nc(-c1cc(C(C)C)ccn1)n2Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005656/BDB005656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005656/BDB005656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005656/BDB005656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005656/BDB005656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005656/BDB005656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135102 IC50 60 nM High DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135102 IC50 60 nM High DOI: 10.7270/Q28G8JDZ 1