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BDBM135313

E3L005822
Internal ID: BDB005822
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005822/BDB005822.sdf
Basic Properties
Compound ID
E3L005822
Internal ID
BDB005822
Molecular formula
C31H37ClN8O3
Molecular weight
605.143000
Exact mass
604.267715
XLogP
5.1519
TPSA
126.0400
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 68.00000000 nM
2 activity record(s) imported
InChIKey
NNMUYBHTDBUKTM-YUNKUFCWSA-N
SMILES
CC1C(C)N(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)CCN1C(=O)C1CC1
Aliases
BDBM135313 (preferred) BDBM135313 (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:BDBM135313 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135313 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C(C)N(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)CCN1C(=O)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005822/BDB005822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005822/BDB005822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005822/BDB005822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005822/BDB005822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005822/BDB005822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135313 IC50 68 nM High DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135313 IC50 68 nM High DOI: 10.7270/Q29C6W3K 1