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2-propyl-1H-pyrrolo[3,2-b] pyridine-7-carboxylic acid

E3L014208
Internal ID: BDB014208
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014208/BDB014208.sdf
Basic Properties
Compound ID
E3L014208
Internal ID
BDB014208
Molecular formula
C11H12N2O2
Molecular weight
204.229000
Exact mass
204.089878
XLogP
2.2136
TPSA
65.9800
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
BCKHEWHZZBHBHG-UHFFFAOYSA-N
SMILES
CCCc1cc2nccc(C(=O)O)c2[nH]1
Aliases
BDBM320366 (preferred) 2-propyl-1H-pyrrolo[3,2-b] pyridine-7-carboxylic acid (source_name) BDBM320366 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM320366 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320366 Open - 10.7270/Q2VD71K6
PubChem CID117637351 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc2nccc(C(=O)O)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014208/BDB014208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014208/BDB014208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014208/BDB014208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014208/BDB014208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014208/BDB014208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320366 IC50 5500 nM Low DOI: 10.7270/Q2VD71K6 1