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1-(3-methoxyphenyl)-9H-beta-carboline-3-carboxylic acid

E3L038850
Internal ID: BDB038850
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038850/BDB038850.sdf
Basic Properties
Compound ID
E3L038850
Internal ID
BDB038850
Molecular formula
C19H14N2O3
Molecular weight
318.332000
Exact mass
318.100442
XLogP
4.0899
TPSA
75.2100
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 7750.00000000 nM
1 activity record(s) imported
InChIKey
VZZJBGYQBQWYMG-UHFFFAOYSA-N
SMILES
COc1cccc(-c2nc(C(=O)O)cc3c2[nH]c2ccccc23)c1
Aliases
BDBM748880 (preferred) 1-(3-methoxyphenyl)-9H-beta-carboline-3-carboxylic acid (source_name) BDBM748880 (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:BDBM748880 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748880 Open - 10.7270/Q2959P4M
PubChem CID24279650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2nc(C(=O)O)cc3c2[nH]c2ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038850/BDB038850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038850/BDB038850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038850/BDB038850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038850/BDB038850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038850/BDB038850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748880 IC50 7750 nM Low DOI: 10.7270/Q2959P4M 1