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BDBM748875

E3L038845
Internal ID: BDB038845
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038845/BDB038845.sdf
Basic Properties
Compound ID
E3L038845
Internal ID
BDB038845
Molecular formula
C19H14N2O2
Molecular weight
302.333000
Exact mass
302.105528
XLogP
4.3897
TPSA
65.9800
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 3430.00000000 nM
1 activity record(s) imported
InChIKey
CMXYQDXKZWLCJH-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nc(C(=O)O)cc3c2[nH]c2ccccc23)cc1
Aliases
BDBM748875 (preferred) 1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (source_name) BDBM748875 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13619 CUL4A
Cullin-4A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748875 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748875 Open - 10.7270/Q2959P4M
PubChem CID132992864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc(C(=O)O)cc3c2[nH]c2ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038845/BDB038845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038845/BDB038845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038845/BDB038845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038845/BDB038845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038845/BDB038845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748875 IC50 3430 nM Low DOI: 10.7270/Q2959P4M 1