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BDBM236454

E3L011404
Internal ID: BDB011404
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011404/BDB011404.sdf
Basic Properties
Compound ID
E3L011404
Internal ID
BDB011404
Molecular formula
C29H28ClN7O3
Molecular weight
558.042000
Exact mass
557.194215
XLogP
5.2791
TPSA
109.4000
HBA / HBD
8 / 0
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.18500000 nM
1 activity record(s) imported
InChIKey
SERCQBDCEWXGLC-UHFFFAOYSA-N
SMILES
COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)cnc1OC)C2=O
Aliases
BDBM236454 (preferred) 4-[5-[5-Chloro-2-methoxy-pyridin-3-yl)-2-(2-dimethylamino-4-methoxy-pyrimidin-5-yl)-1-isopropyl-4-oxo-1,4,5,6-tetrahydro-pyrrolo[3,4-b]pyrrol-6-yl]-benzonitrile (source_name) BDBM236454 (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:BDBM236454 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236454 Open - 10.7270/Q2DN43XR
PubChem CID86703230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)cnc1OC)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011404/BDB011404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011404/BDB011404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011404/BDB011404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011404/BDB011404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011404/BDB011404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236454 IC50 0.185 nM Very high DOI: 10.7270/Q2DN43XR 1