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BDBM135187

E3L005722
Internal ID: BDB005722
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005722/BDB005722.sdf
Basic Properties
Compound ID
E3L005722
Internal ID
BDB005722
Molecular formula
C28H31ClN10O2
Molecular weight
575.077000
Exact mass
574.231998
XLogP
4.7863
TPSA
136.4400
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 21.00000000 nM
2 activity record(s) imported
InChIKey
QSCGVNWPGQMXGT-VHPWLNBFSA-N
SMILES
Cn1ncnc1C1CCCN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM135187 (preferred) BDBM135187 (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:BDBM135187 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135187 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncnc1C1CCCN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005722/BDB005722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005722/BDB005722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005722/BDB005722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005722/BDB005722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005722/BDB005722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135187 IC50 21 nM High DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135187 IC50 21 nM High DOI: 10.7270/Q28G8JDZ 1