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BDBM326309

E3L014330
Internal ID: BDB014330
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB014330/BDB014330.sdf
Basic Properties
Compound ID
E3L014330
Internal ID
BDB014330
Molecular formula
C27H26BrFN4O2
Molecular weight
537.433000
Exact mass
536.122316
XLogP
6.6553
TPSA
80.0400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
MREZGSSAPCFBAW-MRXNPFEDSA-N
SMILES
Cc1cccc(-c2cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(Br)c(F)c2)c1
Aliases
BDBM326309 (preferred) 5-(4-bromo-3-fluorobenzyl)-4-{[(1R)-1-cyclobutylethyl]amino}-6-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (source_name) BDBM326309 (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:BDBM326309 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM326309 Open - 10.7270/Q28917Z1
PubChem CID76684219 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(Br)c(F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014330/BDB014330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014330/BDB014330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014330/BDB014330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014330/BDB014330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014330/BDB014330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM326309 IC50 15 nM High DOI: 10.7270/Q28917Z1 1