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BDBM135414

E3L005897
Internal ID: BDB005897
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005897/BDB005897.sdf
Basic Properties
Compound ID
E3L005897
Internal ID
BDB005897
Molecular formula
C27H32ClN9O
Molecular weight
534.068000
Exact mass
533.241834
XLogP
4.9108
TPSA
110.5300
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 7
Activity summary
IC50 < 1.00000000 nM
2 activity record(s) imported
InChIKey
PZTUOKVCYNWBOF-IEGYKGNPSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(-c4nnn[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM135414 (preferred) BDBM135414 (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:BDBM135414 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135414 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(-c4nnn[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005897/BDB005897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005897/BDB005897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005897/BDB005897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005897/BDB005897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005897/BDB005897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135414 IC50 <1 nM Very high DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135414 IC50 <1 nM Very high DOI: 10.7270/Q29C6W3K 1