< Back to small molecule database

2-Amino-5-fluorobenzoic acid

E3L062910
Internal ID: BDB062910
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062910/BDB062910.sdf
Basic Properties
Compound ID
E3L062910
Internal ID
BDB062910
Molecular formula
C7H6FNO2
Molecular weight
155.128000
Exact mass
155.038257
XLogP
1.1061
TPSA
63.3200
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
11 / 1
Activity summary
Kd unknown 600000.00000000 nM
1 activity record(s) imported
InChIKey
FPQMGQZTBWIHDN-UHFFFAOYSA-N
SMILES
Nc1ccc(F)cc1C(=O)O
Aliases
BDBM50607383 (preferred) 2-Amino-5-fluorobenzoic acid (source_name) BDBM50607383 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50607383 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607383 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID101412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(F)cc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062910/BDB062910.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062910/BDB062910.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062910/BDB062910.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062910/BDB062910.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062910/BDB062910.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607383 Kd 600000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1