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BDBM320367

E3L014209
Internal ID: BDB014209
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014209/BDB014209.sdf
Basic Properties
Compound ID
E3L014209
Internal ID
BDB014209
Molecular formula
C9H8N2O3
Molecular weight
192.174000
Exact mass
192.053492
XLogP
0.7534
TPSA
86.2100
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
QGEQDCNJTLKLCD-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc2cc(CO)[nH]c12
Aliases
BDBM320367 (preferred) 2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (source_name) BDBM320367 (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:BDBM320367 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320367 Open - 10.7270/Q2VD71K6
PubChem CID86280875 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc2cc(CO)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014209/BDB014209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014209/BDB014209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014209/BDB014209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014209/BDB014209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014209/BDB014209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320367 IC50 550 nM Moderate DOI: 10.7270/Q2VD71K6 1